Eu2+掺杂<italic style="font-style: italic">A</italic>2CaPO4F（<italic style="font-style: italic">A</italic>=K，Rb）格位占据和发光性质的第一性原理研究

乔政; 马健; 营逍; 宁利新

doi:10.37188/CJL.20220148

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Eu²⁺掺杂A₂CaPO₄F（A=K，Rb）格位占据和发光性质的第一性原理研究

特邀报告 | 更新时间：2023-02-13

- Eu²⁺掺杂A₂CaPO₄F（A=K，Rb）格位占据和发光性质的第一性原理研究
- First-principles on Site Occupation and Luminescence Properties of Eu²⁺-doped A₂CaPO₄F（A = K， Rb）
- 发光学报 2022年 43卷第9期 (2022)
- 作者机构：
  
  安徽师范大学物理与电子信息学院,安徽,芜湖,241000
- 作者简介：
- 基金信息：
  
  国家自然科学基金(11974022)
- DOI：10.37188/CJL.20220148 中图分类号： O482.31
- 纸质出版日期：2022-09-05，
  
  收稿日期：2022-04-20，
  
  修回日期：2022-04-29，
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引用本文
乔政,马健,营逍等.Eu²⁺掺杂A₂CaPO₄F（A=K，Rb）格位占据和发光性质的第一性原理研究[J].发光学报,2022,43(09):1340-1349.

QIAO Zheng,MA Jian,YING Xiao,et al.First-principles on Site Occupation and Luminescence Properties of Eu²⁺-doped A₂CaPO₄F（A = K， Rb）[J].Chinese Journal of Luminescence,2022,43(09):1340-1349.
乔政,马健,营逍等.Eu²⁺掺杂A₂CaPO₄F（A=K，Rb）格位占据和发光性质的第一性原理研究[J].发光学报,2022,43(09):1340-1349. DOI： 10.37188/CJL.20220148.

QIAO Zheng,MA Jian,YING Xiao,et al.First-principles on Site Occupation and Luminescence Properties of Eu²⁺-doped A₂CaPO₄F（A = K， Rb）[J].Chinese Journal of Luminescence,2022,43(09):1340-1349. DOI： 10.37188/CJL.20220148.

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"lang": "en", "surname": "NING", "givenname": "Li-xin", "namestyle": "eastern", "prefix": "" } ], "stringName": [], "aff": [ { "rid": "aff1", "text": "" } ], "role": [ "corresp" ], "corresp": [ { "rid": "cor1", "lang": "en", "text": "E-mail： ninglx@mail.ahnu.edu.cn", "data": [ { "name": "text", "data": "E-mail： ninglx@mail.ahnu.edu.cn" } ] } ], "bio": [ { "lang": "zh", "text": [ "宁利新（1974-），男，安徽黄山人，博士，教授，博士生导师，2003年于中国科学技术大学获得博士学位，主要从事稀土发光机理、计算光谱学及固体发光理论研究。 E-mail： ninglx@mail.ahnu.edu.cn" ], "graphic": [ { "print": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822666&type=", "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822669&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822667&type=", "width": "24.89200211", "height": "29.88732910", "fontsize": "" } ], "data": [ [ { "name": "text", "data": "宁利新" }, { "name": "text", "data": 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}, { "name": "sub", "data": [ { "name": "text", "data": "4" } ] }, { "name": "text", "data": "F（" }, { "name": "italic", "data": [ { "name": "text", "data": "A=" } ] }, { "name": "text", "data": "K，Rb）荧光粉因具有优异的发光性能而引起研究人员的重点关注。然而，Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": "掺杂格位占据和光谱指认及其光谱调控机制依然不甚清楚。本文采用密度泛函理论系统计算了Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": "占据不同晶体学格位时的缺陷形成能及光学跃迁能量，以此为基础对发射光谱进行指认。结果表明，K" }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "CaPO" }, { "name": "sub", "data": [ { "name": "text", "data": "4" } ] }, { "name": "text", "data": "F∶Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": "位于660 nm附近和480 nm附近的发射峰虽然都来自Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": "占据在K格位，但二者的电荷补偿方式不同：前者两个配位F原子被O原子取代，同时与其中一个O原子近邻的K原子被Ca原子取代；后者只有一个配位F原子被O原子取代。Rb" }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "CaPO" }, { "name": "sub", "data": [ { "name": "text", "data": "4" } ] }, { "name": "text", "data": "F∶Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": "位于480 nm附近的发射峰来自Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": "占据Rb格位，电荷补偿方式为：两个配位F原子被O原子取代，同时与两个O原子都相邻的K原子被Ca原子取代。此外，对Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": "占据格位的配位环境和电子结构进行分析，讨论了其与光谱发射峰位置之间的变化关系。本工作不仅诠释了实验现象，还可以为实验上进一步优化荧光粉发光性能提供理论参考。" } ] } ] }, { "lang": "en", "data": [ { "name": "p", "data": [ { "name": "text", "data": "Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": "-activated " }, { "name": "italic", "data": [ { "name": "text", "data": "A" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "CaPO" }, { "name": "sub", "data": [ { "name": "text", "data": "4" } ] }, { "name": "text", "data": "F（" }, { "name": "italic", "data": [ { "name": "text", "data": "A=" } ] }, { "name": "text", "data": "K，Rb）phosphors have attracted significant attention for their superior luminescence properties. However， the site occupation， the associated spectral assignment of dopant Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": "， and hence the mechanism behind the site-regulated emission tuning， still remain elusive. Herein， we carried out systematic density functional theory calculations on defect formation energies and optical transitions of Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": " situated at different crystallographic sites with various local charge compensations. It shows that， for K" }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "CaPO" }, { "name": "sub", "data": [ { "name": "text", "data": "4" } ] }, { "name": "text", "data": "F∶Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": "， the ~660 nm emission is due to Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": " located on the K site with charge compensation by two coordinating O" }, { "name": "sub", "data": [ { "name": "text", "data": "F" } ] }, { "name": "text", "data": " substitutions plus one Ca" }, { "name": "sub", "data": [ { "name": "text", "data": "K " } ] }, { "name": "text", "data": "near one of the two O" }, { "name": "sub", "data": [ { "name": "text", "data": "F " } ] }, { "name": "text", "data": "defects， while the ~480 nm emission comes from Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": " located on the K site with charge compensation by one coordinating O" }, { "name": "sub", "data": [ { "name": "text", "data": "F" } ] }, { "name": "text", "data": " substitution. For Rb" }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "CaPO" }, { "name": "sub", "data": [ { "name": "text", "data": "4" } ] }, { "name": "text", "data": "F∶Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": "， the ~480 nm emission originates from Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": " located at the Rb site with two coordinating O" }, { "name": "sub", "data": [ { "name": "text", "data": "F" } ] }, { "name": "text", "data": " defects plus one Ca" }, { "name": "sub", "data": [ { "name": "text", "data": "Rb" } ] }, { "name": "text", "data": " near both the O" }, { "name": "sub", "data": [ { "name": "text", "data": "F" } ] }, { "name": "text", "data": " defects. On this basis， we analyze Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": " local environments and electronic properties， and discuss their relationship with the relative spectral shift from Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": " in K" }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "CaPO" }, { "name": "sub", "data": [ { "name": "text", "data": "4" } ] }, { "name": "text", "data": "F∶Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": " to Rb" }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "CaPO" }, { "name": "sub", "data": [ { "name": "text", "data": "4" } ] }, { "name": "text", "data": "F. Our results can not only assist in the understanding of experimental observations but also provide a theoretical basis for further performance optimization of the phosphors. " } ] } ] } ], "keyword": [ { "lang": "zh", "data": [ [ { "name": "text", "data": "Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": "掺杂" } ], [ { "name": "italic", "data": [ { "name": "text", "data": "A" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "CaPO" }, { "name": "sub", "data": [ { "name": "text", "data": "4" } ] }, { "name": "text", "data": "F（" }, { "name": "italic", "data": [ { "name": "text", "data": "A" } ] }, { "name": "text", "data": "=K，Rb）" } ], [ { "name": "text", "data": "密度泛函理论计算" } ], [ { "name": "text", "data": "格位占据" } ], [ { "name": "text", "data": "发光性质" } ] ] }, { "lang": "en", "data": [ [ { "name": "text", "data": "Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": " -doping" } ], [ { "name": "italic", "data": [ { "name": "text", "data": "A" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "CaPO" }, { "name": "sub", "data": [ { "name": "text", "data": "4" } ] }, { "name": "text", "data": "F （" }, { "name": "italic", "data": [ { "name": "text", "data": "A" } ] }, { "name": "text", "data": "=K， Rb）" } ], [ { "name": "text", "data": "density functional theory calculations" } ], [ { "name": "text", "data": "site occupation" } ], [ { "name": "text", "data": "luminescence properties" } ] ] } ], "highlights": [], "body": [ { "name": "sec", "data": [ { "name": "sectitle", "data": { "title": [ { "name": "text", "data": "1　引　　言" } ], "level": "1", "id": "s1" } }, { "name": "p", "data": [ { "name": "text", "data": "高效稳定可控的新型发光材料的研发一直是业界关注的焦点" }, { "name": "sup", "data": [ { "name": "text", "data": "[" }, { "name": "blockXref", "data": { "data": [ { "name": "xref", "data": { "text": "1", "type": "bibr", "rid": "R1", "data": [ { "name": "text", "data": "1" } ] } }, { "name": "text", "data": "-" }, { "name": "xref", "data": { "text": "5", "type": "bibr", "rid": "R5", "data": [ { "name": "text", "data": "5" } ] } } ], "rid": [ "R1", "R2", "R3", "R4", "R5" ], "text": "1-5", "type": "bibr" } }, { "name": "text", "data": "]" } ] }, { "name": "text", "data": "。最近，" }, { "name": "italic", "data": [ { "name": "text", "data": "A" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "CaPO" }, { "name": "sub", "data": [ { "name": "text", "data": "4" } ] }, { "name": "text", "data": "F∶Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": "（" }, { "name": "italic", "data": [ { "name": "text", "data": "A=" } ] }, { "name": "text", "data": "K，Rb）荧光粉由于出色的发光性能和应用前景而受到广泛关注" }, { "name": "sup", "data": [ { "name": "text", "data": "[" }, { "name": "blockXref", "data": { "data": [ { "name": "xref", "data": { "text": "6", "type": "bibr", "rid": "R6", "data": [ { "name": "text", "data": "6" } ] } }, { "name": "text", "data": "-" }, { "name": "xref", "data": { "text": "10", "type": "bibr", "rid": "R10", "data": [ { "name": "text", "data": "10" } ] } } ], "rid": [ "R6", "R7", "R8", "R9", "R10" ], "text": "6-10", "type": "bibr" } }, { "name": "text", "data": "]" } ] }, { "name": "text", "data": "。特别是组分可变Rb" }, { "name": "italic", "data": [ { "name": "sub", "data": [ { "name": "text", "data": "x" } ] } ] }, { "name": "text", "data": "K" }, { "name": "sub", "data": [ { "name": "text", "data": "2-" } ] }, { "name": "italic", "data": [ { "name": "sub", "data": [ { "name": "text", "data": "x" } ] } ] }, { "name": "text", "data": "CaPO" }, { "name": "sub", "data": [ { "name": "text", "data": "4" } ] }, { "name": "text", "data": "F∶Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": "荧光粉，在单一波长（380 nm）的近紫外光激发下，其发射光谱随着组分变化可覆盖整个可见光区域，从而实现发光颜色调控。尽管研究人员已从实验角度对其晶体结构和发光性能进行了大量研究，但由于发光中心Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": "离子占据相应格位时存在电荷补偿的情况，其确切的占位情况仍有待进一步确认。荧光粉的发光性质在很大程度上取决于发光中心配位环境，为进一步精准调控光谱和优化荧光粉发光性能，准确了解荧光粉中发光中心离子格位占据情况及发光离子占据格位局域结构就显得尤为重要" }, { "name": "sup", "data": [ { "name": "text", "data": "[" }, { "name": "blockXref", "data": { "data": [ { "name": "xref", "data": { "text": "11", "type": "bibr", "rid": "R11", "data": [ { "name": "text", "data": "11" } ] } }, { "name": "text", "data": "-" }, { "name": "xref", "data": { "text": "16", "type": "bibr", "rid": "R16", "data": [ { "name": "text", "data": "16" } ] } } ], "rid": [ "R11", "R12", "R13", "R14", "R15", "R16" ], "text": "11-16", "type": "bibr" } }, { "name": "text", "data": "]" } ] }, { "name": "text", "data": "。" } ] }, { "name": "p", "data": [ { "name": "text", "data": "在通过掺杂离子实现发光的荧光粉中，由于掺杂离子的价电子数、离子半径等与基质中被替代的原子不同，在掺杂时会引起基质晶体结构畸变。尤其当掺杂离子价电子数与基质中被替代的离子价电子数不同时，为了使整个晶体保持电中性，需要进行电荷补偿。在没有共掺杂电荷补偿离子时，会形成与掺杂离子占据格位电荷相反的缺陷，如空位缺陷、反位缺陷等。电荷补偿造成的缺陷会改变发光格位局域结构，从而改变荧光粉发光性质。电荷补偿的多样性和不确定性增加了实验上研究发光机理的难度。" }, { "name": "italic", "data": [ { "name": "text", "data": "A" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "CaPO" }, { "name": "sub", "data": [ { "name": "text", "data": "4" } ] }, { "name": "text", "data": "F∶Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": "（" }, { "name": "italic", "data": [ { "name": "text", "data": "A=" } ] }, { "name": "text", "data": "K，Rb）荧光粉就是这种情况，基质晶体中有碱金属（K/Rb）和碱土金属（Ca）两种格位可供Eu离子占据。当正二价的Eu离子占据碱金属离子格位时，多出了一个正电荷。此时其电荷补偿途径可以是碱金属离子空位（" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

V_{K}^{'}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822673&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822671&type=", "width": "3.97933316", "height": "4.06400013", "fontsize": "" } } } ] }, { "name": "text", "data": "/" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

V_{R b}^{'}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822677&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822675&type=", "width": "4.99533367", "height": "4.06400013", "fontsize": "" } } } ] }, { "name": "text", "data": "，使用Kröger-Vink符号标记缺陷" }, { "name": "sup", "data": [ { "name": "text", "data": "[" }, { "name": "xref", "data": { "text": "17", "type": "bibr", "rid": "R17", "data": [ { "name": "text", "data": "17" } ] } }, { "name": "text", "data": "]" } ] }, { "name": "text", "data": "）、碱金属离子取代碱土金属离子（" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

K_{C a}^{'}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822681&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822680&type=", "width": "4.74133301", "height": "3.97933316", "fontsize": "" } } } ] }, { "name": "text", "data": "/" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

R b_{C a}^{'}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822685&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822683&type=", "width": "6.60400009", "height": "4.06400013", "fontsize": "" } } } ] }, { "name": "text", "data": "）、O取代F（" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

O_{F}^{'}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822688&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822686&type=", "width": "3.72533321", "height": "4.06400013", "fontsize": "" } } } ] }, { "name": "text", "data": "）等。而相同电荷补偿还可能在晶体中出现不同分布情况，因此在实验上很难准确阐明发光机理，确定发光格位局域结构。而这时可以用DFT第一性原理计算来帮助解决问题" }, { "name": "sup", "data": [ { "name": "text", "data": "[" }, { "name": "blockXref", "data": { "data": [ { "name": "xref", "data": { "text": "18", "type": "bibr", "rid": "R18", "data": [ { "name": "text", "data": "18" } ] } }, { "name": "text", "data": "-" }, { "name": "xref", "data": { "text": "20", "type": "bibr", "rid": "R20", "data": [ { "name": "text", "data": "20" } ] } } ], "rid": [ "R18", "R19", "R20" ], "text": "18-20", "type": "bibr" } }, { "name": "text", "data": "]" } ] }, { "name": "text", "data": "。" } ] }, { "name": "p", "data": [ { "name": "text", "data": "Rb" }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "CaPO" }, { "name": "sub", "data": [ { "name": "text", "data": "4" } ] }, { "name": "text", "data": "F晶体属于正交晶系，" }, { "name": "italic", "data": [ { "name": "text", "data": "Pnma" } ] }, { "name": "text", "data": "点群（No.62），有两个9配位Rb格位（RbO" }, { "name": "sub", "data": [ { "name": "text", "data": "7" } ] }, { "name": "text", "data": "F" }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "）和一个6配位Ca格位（CaO" }, { "name": "sub", "data": [ { "name": "text", "data": "4" } ] }, { "name": "text", "data": "F" }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "）" }, { "name": "sup", "data": [ { "name": "text", "data": "[" }, { "name": "blockXref", "data": { "data": [ { "name": "xref", "data": { "text": "8", "type": "bibr", "rid": "R8", "data": [ { "name": "text", "data": "8" } ] } }, { "name": "text", "data": "-" }, { "name": "xref", "data": { "text": "10", "type": "bibr", "rid": "R10", "data": [ { "name": "text", "data": "10" } ] } } ], "rid": [ "R8", "R9", "R10" ], "text": "8-10", "type": "bibr" } }, { "name": "text", "data": "," }, { "name": "xref", "data": { "text": "21", "type": "bibr", "rid": "R21", "data": [ { "name": "text", "data": "21" } ] } }, { "name": "text", "data": "]" } ] }, { "name": "text", "data": "。在先前Daicho和Li等的文章中认为K" }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "CaPO" }, { "name": "sub", "data": [ { "name": "text", "data": "4" } ] }, { "name": "text", "data": "F属于单斜晶系，" }, { "name": "italic", "data": [ { "name": "text", "data": "P" } ] }, { "name": "text", "data": "21/" }, { "name": "italic", "data": [ { "name": "text", "data": "m" } ] }, { "name": "text", "data": "点群（No.11），有4个9配位的K格位（KO" }, { "name": "sub", "data": [ { "name": "text", "data": "7" } ] }, { "name": "text", "data": "F" }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "）和两个6配位的Ca格位（CaO" }, { "name": "sub", "data": [ { "name": "text", "data": "4" } ] }, { "name": "text", "data": "F" }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "）" }, { "name": "sup", "data": [ { "name": "text", "data": "[" }, { "name": "blockXref", "data": { "data": [ { "name": "xref", "data": { "text": "6", "type": "bibr", "rid": "R6", "data": [ { "name": "text", "data": "6" } ] } }, { "name": "text", "data": "-" }, { "name": "xref", "data": { "text": "7", "type": "bibr", "rid": "R7", "data": [ { "name": "text", "data": "7" } ] } } ], "rid": [ "R6", "R7" ], "text": "6-7", "type": "bibr" } }, { "name": "text", "data": "]" } ] }, { "name": "text", "data": "。但由于其倾斜角度很小（90.22°~90.32°），Ca1/Ca2格位配位结构相似，K1/K2格位配位结构相似，K3/K4格位配位结构相似，且400 K时，K" }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "CaPO" }, { "name": "sub", "data": [ { "name": "text", "data": "4" } ] }, { "name": "text", "data": "F会发生相变，转变为正交晶系。最近，Cai、Wang和Wu等的实验文章认为其与Rb" }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "CaPO" }, { "name": "sub", "data": [ { "name": "text", "data": "4" } ] }, { "name": "text", "data": "F一样属于正交晶系，" }, { "name": "italic", "data": [ { "name": "text", "data": "Pnma" } ] }, { "name": "text", "data": "点群（No.62）" }, { "name": "sup", "data": [ { "name": "text", "data": "[" }, { "name": "xref", "data": { "text": "8", "type": "bibr", "rid": "R8", "data": [ { "name": "text", "data": "8" } ] } }, { "name": "text", "data": "," }, { "name": "xref", "data": { "text": "10", "type": "bibr", "rid": "R10", "data": [ { "name": "text", "data": "10" } ] } }, { "name": "text", "data": "," }, { "name": "xref", "data": { "text": "21", "type": "bibr", "rid": "R21", "data": [ { "name": "text", "data": "21" } ] } }, { "name": "text", "data": "]" } ] }, { "name": "text", "data": "。本文通过DFT计算发现，对于单斜晶系的K" }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "CaPO" }, { "name": "sub", "data": [ { "name": "text", "data": "4" } ] }, { "name": "text", "data": "F，Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": "占据Ca1和Ca2格位的缺陷形成能十分接近，且正交晶系的K" }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "CaPO" }, { "name": "sub", "data": [ { "name": "text", "data": "4" } ] }, { "name": "text", "data": "F在能量上比单斜晶系更稳定。为与最近实验文章保持一致，本文将K" }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "CaPO" }, { "name": "sub", "data": [ { "name": "text", "data": "4" } ] }, { "name": "text", "data": "F作为正交晶系处理，如" }, { "name": "xref", "data": { "text": "图1", "type": "fig", "rid": "F1", "data": [ { "name": "text", "data": "图1" } ] } }, { "name": "text", "data": "所示。" } ] }, { "name": "fig", "data": { "id": "F1", "caption": [ { "lang": "zh", "label": [ { "name": "text", "data": "图1" } ], "title": [ { "name": "italic", "data": [ { "name": "text", "data": "A" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "CaPO" }, { "name": "sub", "data": [ { "name": "text", "data": "4" } ] }, { "name": "text", "data": "F的晶体结构示意图及Ca、" }, { "name": "italic", "data": [ { "name": "text", "data": "A" } ] }, { "name": "text", "data": "1和" }, { "name": "italic", "data": [ { "name": "text", "data": "A" } ] }, { "name": "text", "data": "2格位的局域配位结构（" }, { "name": "italic", "data": [ { "name": "text", "data": "A=" } ] }, { "name": "text", "data": "K，Rb）。" } ] }, { "lang": "en", "label": [ { "name": "text", "data": "Fig.1" } ], "title": [ { "name": "text", "data": "Schematic representation of the crystal structures of " }, { "name": "italic", "data": [ { "name": "text", "data": "A" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "CaPO" }, { "name": "sub", "data": [ { "name": "text", "data": "4" } ] }, { "name": "text", "data": "F（" }, { "name": "italic", "data": [ { "name": "text", "data": "A=" } ] }, { "name": "text", "data": "K，Rb）and the local coordinations of the Ca， " }, { "name": "italic", "data": [ { "name": "text", "data": "A" } ] }, { "name": "text", "data": "1 and " }, { "name": "italic", "data": [ { "name": "text", "data": "A" } ] }, { "name": "text", "data": "2 sites in the crystal." } ] } ], "subcaption": [], "note": [], "graphics": [ { "print": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822690&type=", "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822693&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822692&type=", "width": "70.69667053", "height": "66.63265991", "fontsize": "" } ] } }, { "name": "p", "data": [ { "name": "text", "data": "本研究工作采用以超单胞模型为基础的密度泛函理论，对" }, { "name": "italic", "data": [ { "name": "text", "data": "A" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "CaPO" }, { "name": "sub", "data": [ { "name": "text", "data": "4" } ] }, { "name": "text", "data": "F∶Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": "（" }, { "name": "italic", "data": [ { "name": "text", "data": "A=" } ] }, { "name": "text", "data": "K，Rb）体系不同电荷补偿机制下的缺陷形成能进行计算，并根据缺陷形成能计算结果，利用SCF自洽场（ΔSCF）结合限制性布居方法对发射光谱进行格位指认" }, { "name": "sup", "data": [ { "name": "text", "data": "[" }, { "name": "blockXref", "data": { "data": [ { "name": "xref", "data": { "text": "22", "type": "bibr", "rid": "R22", "data": [ { "name": "text", "data": "22" } ] } }, { "name": "text", "data": "-" }, { "name": "xref", "data": { "text": "25", "type": "bibr", "rid": "R25", "data": [ { "name": "text", "data": "25" } ] } } ], "rid": [ "R22", "R23", "R24", "R25" ], "text": "22-25", "type": "bibr" } }, { "name": "text", "data": "]" } ] }, { "name": "text", "data": "。在此基础上，还对Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": "占据格位的基态及激发态配位环境和电子结构进行分析，讨论了配位环境与光谱之间的联系，并对实验观察到的现象进行解释。期望本文计算结果可以为实验上进一步优化类似荧光粉的发光性能提供参考。" } ] } ] }, { "name": "sec", "data": [ { "name": "sectitle", "data": { "title": [ { "name": "text", "data": "2　计算方法" } ], "level": "1", "id": "s2" } }, { "name": "p", "data": [ { "name": "text", "data": "对" }, { "name": "italic", "data": [ { "name": "text", "data": "A" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "CaPO" }, { "name": "sub", "data": [ { "name": "text", "data": "4" } ] }, { "name": "text", "data": "F（" }, { "name": "italic", "data": [ { "name": "text", "data": "A=" } ] }, { "name": "text", "data": "K，Rb）晶体采用2×2×1超单胞进行模拟，超单胞中含有16个Ca原子、32个" }, { "name": "italic", "data": [ { "name": "text", "data": "A" } ] }, { "name": "text", "data": "原子（" }, { "name": "italic", "data": [ { "name": "text", "data": "A=" } ] }, { "name": "text", "data": "K，Rb）、16个P原子、16个F原子和64个O原子，共144个原子。利用Vienna " }, { "name": "italic", "data": [ { "name": "text", "data": "Ab" } ] }, { "name": "text", "data": "-" }, { "name": "italic", "data": [ { "name": "text", "data": "Inito" } ] }, { "name": "text", "data": " Simulation Package（VASP）软件包，采用广义梯度近似下的Perdew-Burke-Ernzerhof（GGA-PBE）泛函进行周期性DFT计算，采用PBE+" }, { "name": "italic", "data": [ { "name": "text", "data": "U" } ] }, { "name": "text", "data": "（" }, { "name": "italic", "data": [ { "name": "text", "data": "U" } ] }, { "name": "text", "data": "=2.5 eV）方法处理Eu-4f电子" }, { "name": "sup", "data": [ { "name": "text", "data": "[" }, { "name": "blockXref", "data": { "data": [ { "name": "xref", "data": { "text": "26", "type": "bibr", "rid": "R26", "data": [ { "name": "text", "data": "26" } ] } }, { "name": "text", "data": "-" }, { "name": "xref", "data": { "text": "30", "type": "bibr", "rid": "R30", "data": [ { "name": "text", "data": "30" } ] } } ], "rid": [ "R26", "R27", "R28", "R29", "R30" ], "text": "26-30", "type": "bibr" } }, { "name": "text", "data": "]" } ] }, { "name": "text", "data": "。在计算中，Ca原子3s" }, { "name": "sup", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "3p" }, { "name": "sup", "data": [ { "name": "text", "data": "6" } ] }, { "name": "text", "data": "4s" }, { "name": "sup", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "组态中电子、K原子3s" }, { "name": "sup", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "3p" }, { "name": "sup", "data": [ { "name": "text", "data": "6" } ] }, { "name": "text", "data": "4s" }, { "name": "sup", "data": [ { "name": "text", "data": "1" } ] }, { "name": "text", "data": "组态中电子、Rb原子4s" }, { "name": "sup", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "4p" }, { "name": "sup", "data": [ { "name": "text", "data": "6" } ] }, { "name": "text", "data": "5s" }, { "name": "sup", "data": [ { "name": "text", "data": "1" } ] }, { "name": "text", "data": "组态中电子、P原子3s" }, { "name": "sup", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "3p" }, { "name": "sup", "data": [ { "name": "text", "data": "3" } ] }, { "name": "text", "data": "组态中电子、 F原子2s" }, { "name": "sup", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "2p" }, { "name": "sup", "data": [ { "name": "text", "data": "5" } ] }, { "name": "text", "data": "组态中电子、O原子2s" }, { "name": "sup", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "2p" }, { "name": "sup", "data": [ { "name": "text", "data": "4" } ] }, { "name": "text", "data": "组态中电子及Eu原子4f" }, { "name": "sup", "data": [ { "name": "text", "data": "7" } ] }, { "name": "text", "data": "5s" }, { "name": "sup", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "5p" }, { "name": "sup", "data": [ { "name": "text", "data": "6" } ] }, { "name": "text", "data": "6s" }, { "name": "sup", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "组态中电子被作为价电子处理。价电子与离子实之间相互作用使用投影扩充波（PAW）方法描述" }, { "name": "sup", "data": [ { "name": "text", "data": "[" }, { "name": "xref", "data": { "text": "31", "type": "bibr", "rid": "R31", "data": [ { "name": "text", "data": "31" } ] } }, { "name": "text", "data": "]" } ] }, { "name": "text", "data": "。使用共轭梯度算法进行晶体构型优化，收敛能量设为10" }, { "name": "sup", "data": [ { "name": "text", "data": "-6　" } ] }, { "name": "text", "data": "eV，作用在每个原子上的Hellmann-Feynman力大小设置为小于0.1 eV·nm" }, { "name": "sup", "data": [ { "name": "text", "data": "-1" } ] }, { "name": "text", "data": "。考虑到采用的超单胞含有原子个数较多，在布里渊区积分中只用一个" }, { "name": "italic", "data": [ { "name": "text", "data": "k" } ] }, { "name": "text", "data": "点Γ采样，并且将平面波截断能设置为420 eV以确保计算收敛。" } ] }, { "name": "p", "data": [ { "name": "text", "data": "缺陷形成能大小能够直接反映特定缺陷形成的难易程度或缺陷体系稳定性。电中性缺陷的缺陷形成能Δ" }, { "name": "italic", "data": [ { "name": "text", "data": "E" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "f" } ] }, { "name": "text", "data": "可以表示为：" } ] }, { "name": "dispformula", "data": { "label": [ { "name": "text", "data": "（1）" } ], "data": [ { "name": "math", "data": { "math": "

Δ E_{f} = E (d o p e d) - E (u n d o p e d) + \sum_{D}^{} Δ n_{D} μ_{D},

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822696&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822694&type=", "width": "67.14067078", "height": "8.29733276", "fontsize": "" } } }, { "name": "text", "data": " " } ], "id": "DF1" } }, { "name": "p", "data": [ { "name": "italic", "data": [ { "name": "text", "data": "E" } ] }, { "name": "text", "data": "（doped）和" }, { "name": "italic", "data": [ { "name": "text", "data": "E" } ] }, { "name": "text", "data": "（undoped）分别是掺杂晶体和未掺杂晶体的超单胞总能量。Δ" }, { "name": "italic", "data": [ { "name": "text", "data": "n" }, { "name": "sub", "data": [ { "name": "text", "data": "D" } ] } ] }, { "name": "text", "data": "是掺杂晶体相对于未掺杂晶体移除或添加" }, { "name": "italic", "data": [ { "name": "text", "data": "D" } ] }, { "name": "text", "data": "（=Ca，Rb，K，P，Eu，O，F）原子的个数（移除时，Δ" }, { "name": "italic", "data": [ { "name": "text", "data": "n" }, { "name": "sub", "data": [ { "name": "text", "data": "D" } ] } ] }, { "name": "text", "data": ">" }, { "name": "text", "data": "0；添加时，Δ" }, { "name": "italic", "data": [ { "name": "text", "data": "n" }, { "name": "sub", "data": [ { "name": "text", "data": "D" } ] } ] }, { "name": "text", "data": "<" }, { "name": "text", "data": "0）。" }, { "name": "italic", "data": [ { "name": "text", "data": "μ" }, { "name": "sub", "data": [ { "name": "text", "data": "D" } ] } ] }, { "name": "text", "data": "是相应" }, { "name": "italic", "data": [ { "name": "text", "data": "D" } ] }, { "name": "text", "data": "原子的化学势。" } ] }, { "name": "p", "data": [ { "name": "text", "data": "在热力学平衡条件下，" }, { "name": "xref", "data": { "text": "公式（1）", "type": "disp-formula", "rid": "DF1", "data": [ { "name": "text", "data": "公式（1）" } ] } }, { "name": "text", "data": "中的原子化学势" }, { "name": "italic", "data": [ { "name": "text", "data": "μ" }, { "name": "sub", "data": [ { "name": "text", "data": "D" } ] } ] }, { "name": "text", "data": "满足下面的关系式：" } ] }, { "name": "dispformula", "data": { "label": [ { "name": "text", "data": "（2）" } ], "data": [ { "name": "math", "data": { "math": "

2 μ_{A} + μ_{C a} + μ_{P} + 4 μ_{O} + μ_{F} = μ_{A_{2} C a P O_{4} F},

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822699&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822697&type=", "width": "56.72666931", "height": "4.99533367", "fontsize": "" } } }, { "name": "text", "data": " " } ], "id": "DF2" } }, { "name": "p", "data": [ { "name": "text", "data": "其中" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

μ_{A_{2} C a P O_{4} F}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822702&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822700&type=", "width": "10.83733368", "height": "3.80999994", "fontsize": "" } } } ] }, { "name": "text", "data": "为" }, { "name": "italic", "data": [ { "name": "text", "data": "A" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "CaPO" }, { "name": "sub", "data": [ { "name": "text", "data": "4" } ] }, { "name": "text", "data": "F（" }, { "name": "italic", "data": [ { "name": "text", "data": "A" } ] }, { "name": "text", "data": "=K,Rb）晶体中每个化学式单元对应的总能量。考虑到材料合成的还原条件，对" }, { "name": "italic", "data": [ { "name": "text", "data": "D=" } ] }, { "name": "text", "data": "Ca，Rb，K，P，Eu时，可用体相金属中单原子能量近似表示" }, { "name": "italic", "data": [ { "name": "text", "data": "μ" }, { "name": "sub", "data": [ { "name": "text", "data": "D" } ] } ] }, { "name": "text", "data": "的值。即用与上述相同收敛标准和16×16×16 " }, { "name": "italic", "data": [ { "name": "text", "data": "k" } ] }, { "name": "text", "data": "点网格计算得到Rb、K、P、Eu（双原子晶胞）和Ca（单原子晶胞）的能量。" } ] }, { "name": "p", "data": [ { "name": "text", "data": "在K" }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "CaPO" }, { "name": "sub", "data": [ { "name": "text", "data": "4" } ] }, { "name": "text", "data": "F中，" }, { "name": "italic", "data": [ { "name": "text", "data": "μ" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "F" } ] }, { "name": "text", "data": "和" }, { "name": "italic", "data": [ { "name": "text", "data": "μ" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "O" } ] }, { "name": "text", "data": "可由以下关系式得到:" } ] }, { "name": "dispformula", "data": { "label": [ { "name": "text", "data": "（3）" } ], "data": [ { "name": "math", "data": { "math": "

μ_{F} = μ_{K F} - μ_{K}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822706&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822704&type=", "width": "19.47333336", "height": "4.48733330", "fontsize": "" } } }, { "name": "text", "data": "，" } ], "id": "DF3" } }, { "name": "dispformula", "data": { "label": [ { "name": "text", "data": "（4）" } ], "data": [ { "name": "math", "data": { "math": "

μ_{O} = (μ_{K_{2} C a P O_{4} F} - 2 μ_{K} - μ_{C a} - μ_{P} - μ_{F}) / 4,

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822710&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822708&type=", "width": "61.63733673", "height": "5.07999992", "fontsize": "" } } }, { "name": "text", "data": " " } ], "id": "DF4" } }, { "name": "p", "data": [ { "name": "text", "data": "在Rb" }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "CaPO" }, { "name": "sub", "data": [ { "name": "text", "data": "4" } ] }, { "name": "text", "data": "F中，" }, { "name": "italic", "data": [ { "name": "text", "data": "μ" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "F" } ] }, { "name": "text", "data": "和" }, { "name": "italic", "data": [ { "name": "text", "data": "μ" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "O" } ] }, { "name": "text", "data": "可由以下关系式得到:" } ] }, { "name": "dispformula", "data": { "label": [ { "name": "text", "data": "（5）" } ], "data": [ { "name": "math", "data": { "math": "

μ_{F} = (μ_{C a F_{2}} - μ_{C a}) / 2,

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822714&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822713&type=", "width": "54.10200119", "height": "5.07999992", "fontsize": "" } } }, { "name": "text", "data": " " } ], "id": "DF5" } }, { "name": "dispformula", "data": { "label": [ { "name": "text", "data": "（6）" } ], "data": [ { "name": "math", "data": { "math": "

μ_{O} = (μ_{R b_{2} C a P O_{4} F} - 2 μ_{R b} - μ_{C a} - μ_{P} - μ_{F}) / 4 .

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822721&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822717&type=", "width": "66.46333313", "height": "5.07999992", "fontsize": "" } } }, { "name": "text", "data": " " } ], "id": "DF6" } }, { "name": "p", "data": [ { "name": "text", "data": "采用ΔSCF结合限制性布居方法计算光学跃迁能量。对于2~5 eV范围内的光学跃迁，该方法计算得到的跃迁能量与实验值相比误差通常在0.3 eV以内，可以对发射峰进行有效指认" }, { "name": "sup", "data": [ { "name": "text", "data": "[" }, { "name": "blockXref", "data": { "data": [ { "name": "xref", "data": { "text": "32", "type": "bibr", "rid": "R32", "data": [ { "name": "text", "data": "32" } ] } }, { "name": "text", "data": "-" }, { "name": "xref", "data": { "text": "33", "type": "bibr", "rid": "R33", "data": [ { "name": "text", "data": "33" } ] } } ], "rid": [ "R32", "R33" ], "text": "32-33", "type": "bibr" } }, { "name": "text", "data": "]" } ] }, { "name": "text", "data": "。通过移去Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": "能量最高的一个基态4f电子，同时在Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": "能量最低的5d轨道上填充一个电子的方式得到激发态构型（设置5d电子与4f电子自旋方向相同），并对激发态构型进行完全结构弛豫。对光学跃迁能量的计算，遵循Frank-Condon原理，如" }, { "name": "xref", "data": { "text": "图2", "type": "fig", "rid": "F2", "data": [ { "name": "text", "data": "图2" } ] } }, { "name": "text", "data": "所示" }, { "name": "sup", "data": [ { "name": "text", "data": "[" }, { "name": "blockXref", "data": { "data": [ { "name": "xref", "data": { "text": "34", "type": "bibr", "rid": "R34", "data": [ { "name": "text", "data": "34" } ] } }, { "name": "text", "data": "-" }, { "name": "xref", "data": { "text": "37", "type": "bibr", "rid": "R37", "data": [ { "name": "text", "data": "37" } ] } } ], "rid": [ "R34", "R35", "R36", "R37" ], "text": "34-37", "type": "bibr" } }, { "name": "text", "data": "]" } ] }, { "name": "text", "data": "。即通过计算基态平衡构型（Q" }, { "name": "sub", "data": [ { "name": "text", "data": "0" } ] }, { "name": "text", "data": "）下激发态（E）和基态（G）的总能量差得到吸收光能量（" }, { "name": "italic", "data": [ { "name": "text", "data": "E" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "abs" } ] }, { "name": "text", "data": "）；通过计算弛豫后的激发态平衡构型（Q" }, { "name": "sub", "data": [ { "name": "text", "data": "0" } ] }, { "name": "text", "data": "+ΔQ）下的激发态（E" }, { "name": "sup", "data": [ { "name": "text", "data": "*" } ] }, { "name": "text", "data": "）和基态（G" }, { "name": "sup", "data": [ { "name": "text", "data": "*" } ] }, { "name": "text", "data": "）总能量差得到发射光能量（" }, { "name": "italic", "data": [ { "name": "text", "data": "E" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "em" } ] }, { "name": "text", "data": "），具体关系式如下：" } ] }, { "name": "dispformula", "data": { "label": [ { "name": "text", "data": "（7）" } ], "data": [ { "name": "math", "data": { "math": "

E_{a b s} = E_{t o t} (E) - E_{t o t} (G),

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822727&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822723&type=", "width": "56.30332947", "height": "4.57200003", "fontsize": "" } } }, { "name": "text", "data": " " } ], "id": "DF7" } }, { "name": "dispformula", "data": { "label": [ { "name": "text", "data": "（8）" } ], "data": [ { "name": "math", "data": { "math": "

E_{e m} = E_{t o t} (E^{*}) - E_{t o t} (G^{*}) .

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The number of configuration " }, { "name": "italic", "data": [ { "name": "text", "data": "Ω" } ] }, { "name": "text", "data": "× for each substitution is denoted." } ] } ], "subcaption": [], "note": [], "graphics": [ { "print": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822736&type=", "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822739&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822737&type=", "width": "90.40034485", "height": "70.95829773", "fontsize": "" } ] } }, { "name": "p", "data": [ { "name": "text", "data": "由于Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": "占据" }, { "name": "italic", "data": [ { "name": "text", "data": "A" } ] }, { "name": "text", "data": "格位时电荷不匹配，考虑了" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

E u_{A}^{\cdot}

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V_{A}^{'}

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E u_{A}^{\cdot} + A_{C a}^{'}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822747&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822746&type=", "width": "14.56266594", "height": "4.06400013", "fontsize": "" } } } ] }, { "name": "text", "data": "、" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

E u_{A}^{\cdot} + O_{F}^{'}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822751&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822749&type=", "width": "13.97000027", "height": "4.06400013", "fontsize": "" } } } ] }, { "name": "text", "data": " 和" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

E u_{A}^{\cdot} +

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822754&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822752&type=", "width": "8.63599968", "height": "4.06400013", "fontsize": "" } } } ] }, { "name": "text", "data": "2" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

O_{F}^{'} + C a_{A}^{\cdot}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822757&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822755&type=", "width": "13.80066681", "height": "4.06400013", "fontsize": "" } } } ] }, { "name": "text", "data": "这四种组合方式进行电荷补偿。对于" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

E u_{A}^{\cdot}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822774&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822772&type=", "width": "5.41866684", "height": "4.06400013", "fontsize": "" } } } ] }, { "name": "text", "data": "+" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

V_{A}^{'}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822765&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822764&type=", "width": "3.72533321", "height": "4.06400013", "fontsize": "" } } } ] }, { "name": "text", "data": "这一组合，对Eu占据" }, { "name": "italic", "data": [ { "name": "text", "data": "A" } ] }, { "name": "text", "data": "1或" }, { "name": "italic", "data": [ { "name": "text", "data": "A" } ] }, { "name": "text", "data": "2格位时其他31个" }, { "name": "italic", "data": [ { "name": "text", "data": "A" } ] }, { "name": "text", "data": "原子格位依次出现" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

V_{A}^{'}

E u_{A}^{\cdot}

A_{C a}^{'}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822770&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822769&type=", "width": "4.48733330", "height": "4.06400013", "fontsize": "" } } } ] }, { "name": "text", "data": "这一组合，计算了Eu占据" }, { "name": "italic", "data": [ { "name": "text", "data": "A" } ] }, { "name": "text", "data": "1或" }, { "name": "italic", "data": [ { "name": "text", "data": "A" } ] }, { "name": "text", "data": "2格位、同时16个Ca原子格位依次被" }, { "name": "italic", "data": [ { "name": "text", "data": "A" } ] }, { "name": "text", "data": "原子所取代的情况，共64种构型。对" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

E u_{A}^{\cdot}

O_{F}^{'}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822783&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822781&type=", "width": "3.72533321", "height": "4.06400013", "fontsize": "" } } } ] }, { "name": "text", "data": "这一组合，计算了Eu占据" }, { "name": "italic", "data": [ { "name": "text", "data": "A" } ] }, { "name": "text", "data": "1或" }, { "name": "italic", "data": [ { "name": "text", "data": "A" } ] }, { "name": "text", "data": "2格位、同时16个F原子依次被O原子取代作为电荷补偿的情况，共64种构型。除上述三种电荷补偿方式外，还特别计算了" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

E u_{A}^{\cdot}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822780&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822779&type=", "width": "5.41866684", "height": "4.06400013", "fontsize": "" } } } ] }, { "name": "text", "data": "+2" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

O_{F}^{'}

C a_{A}^{\cdot}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822787&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822785&type=", "width": "5.24933338", "height": "4.06400013", "fontsize": "" } } } ] }, { "name": "text", "data": "这一组合，即Eu占据" }, { "name": "italic", "data": [ { "name": "text", "data": "A" } ] }, { "name": "text", "data": "原子格位，与其配位的2个F原子全部被O原子取代，同时一个Ca原子占据" }, { "name": "italic", "data": [ { "name": "text", "data": "A" } ] }, { "name": "text", "data": "原子格位作为电荷补偿。对Eu占据" }, { "name": "italic", "data": [ { "name": "text", "data": "A" } ] }, { "name": "text", "data": "1或" }, { "name": "italic", "data": [ { "name": "text", "data": "A" } ] }, { "name": "text", "data": "2格位，计算了其余31个" }, { "name": "italic", "data": [ { "name": "text", "data": "A" } ] }, { "name": "text", "data": "原子依次被Ca所取代的情况，共124种构型。" } ] }, { "name": "p", "data": [ { "name": "text", "data": "为了更好地解释计算结果，" }, { "name": "xref", "data": { "text": "图4", "type": "fig", "rid": "F4", "data": [ { "name": "text", "data": "图4" } ] } }, { "name": "text", "data": "给出了" }, { "name": "italic", "data": [ { "name": "text", "data": "A" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "CaPO" }, { "name": "sub", "data": [ { "name": "text", "data": "4" } ] }, { "name": "text", "data": "F （" }, { "name": "italic", "data": [ { "name": "text", "data": "A" } ] }, { "name": "text", "data": "=K，Rb）中" }, { "name": "italic", "data": [ { "name": "text", "data": "A" } ] }, { "name": "text", "data": "原子格位和F原子格位位置关系示意图。在晶体中，每个F原子格位分别与2个" }, { "name": "italic", "data": [ { "name": "text", "data": "A" } ] }, { "name": "text", "data": "1原子格位和2个" }, { "name": "italic", "data": [ { "name": "text", "data": "A" } ] }, { "name": "text", "data": "2原子格位配位。" }, { "name": "xref", "data": { "text": "图4", "type": "fig", "rid": "F4", "data": [ { "name": "text", "data": "图4" } ] } }, { "name": "text", "data": "中，" }, { "name": "italic", "data": [ { "name": "text", "data": "A" } ] }, { "name": "text", "data": "11、" }, { "name": "italic", "data": [ { "name": "text", "data": "A" } ] }, { "name": "text", "data": "12、" }, { "name": "italic", "data": [ { "name": "text", "data": "A" } ] }, { "name": "text", "data": "13分别表示3个不同" }, { "name": "italic", "data": [ { "name": "text", "data": "A" } ] }, { "name": "text", "data": "1原子格位；" }, { "name": "italic", "data": [ { "name": "text", "data": "A" } ] }, { "name": "text", "data": "21、" }, { "name": "italic", "data": [ { "name": "text", "data": "A" } ] }, { "name": "text", "data": "22、" }, { "name": "italic", "data": [ { "name": "text", "data": "A" } ] }, { "name": "text", "data": "23分别表示3个不同" }, { "name": "italic", "data": [ { "name": "text", "data": "A2" } ] }, { "name": "text", "data": "原子格位。缺陷形成能计算结果表明，对于K" }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "CaPO" }, { "name": "sub", "data": [ { "name": "text", "data": "4" } ] }, { "name": "text", "data": "F∶Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": "，能量上最为稳定构型为" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

E u_{K 11}^{\cdot}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823196&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823195&type=", "width": "7.61999989", "height": "4.06400013", "fontsize": "" } } } ] }, { "name": "text", "data": "+2" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

O_{F}^{'}

C a_{K 12}^{\cdot}

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O_{F}^{'}

C a_{K 13}^{\cdot}

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E u_{K 22}^{\cdot}

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O_{F}^{'}

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C a_{K 13}^{\cdot}

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E u_{K 11}^{\cdot}

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O_{F}^{'}

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E u_{K 11}^{\cdot}

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", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822865&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822864&type=", "width": "7.36600018", "height": "4.06400013", "fontsize": "" } } } ] }, { "name": "sub", "data": [ { "name": "text", "data": " " } ] }, { "name": "text", "data": "（" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

E u_{K 11}^{\cdot}

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O_{F}^{'}

C a_{K 23}^{\cdot}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822873&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822872&type=", "width": "7.36600018", "height": "4.06400013", "fontsize": "" } } } ] }, { "name": "text", "data": "），接着为" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

E u_{K 22}^{\cdot}

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O_{F}^{'}

C a_{K 21}^{\cdot}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822865&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822864&type=", "width": "7.36600018", "height": "4.06400013", "fontsize": "" } } } ] }, { "name": "text", "data": "（" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

E u_{K 22}^{\cdot}

O_{F}^{'}

C a_{K 23}^{\cdot}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822873&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822872&type=", "width": "7.36600018", "height": "4.06400013", "fontsize": "" } } } ] }, { "name": "text", "data": "）、" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

E u_{K 11}^{\cdot}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823196&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823195&type=", "width": "7.61999989", "height": "4.06400013", "fontsize": "" } } } ] }, { "name": "text", "data": "+" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

O_{F}^{'}

E u_{K 22}^{\cdot}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822879&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822878&type=", "width": "7.61999989", "height": "4.06400013", "fontsize": "" } } } ] }, { "name": "text", "data": "+" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

O_{F}^{'}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822881&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822880&type=", "width": "3.72533321", "height": "4.06400013", "fontsize": "" } } } ] }, { "name": "text", "data": "。这里所有O" }, { "name": "sub", "data": [ { "name": "text", "data": "F" } ] }, { "name": "text", "data": "缺陷均与Eu占据格位相邻。而其他构型缺陷形成能较高，出现几率很低。对于Rb" }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "CaPO" }, { "name": "sub", "data": [ { "name": "text", "data": "4" } ] }, { "name": "text", "data": "F∶Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": "，能量上最为稳定构型为" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

E u_{R b 22}^{\cdot}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823249&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823248&type=", "width": "8.55133343", "height": "4.06400013", "fontsize": "" } } } ] }, { "name": "text", "data": "+2" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

O_{F}^{'}

C a_{R b 11}^{\cdot}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822887&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822886&type=", "width": "8.38199997", "height": "4.06400013", "fontsize": "" } } } ] }, { "name": "text", "data": "和" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

E u_{R b 11}^{\cdot}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822889&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822888&type=", "width": "8.55133343", "height": "4.06400013", "fontsize": "" } } } ] }, { "name": "text", "data": "+2" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

O_{F}^{'}

C a_{R b 22}^{\cdot}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822893&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822892&type=", "width": "8.38199997", "height": "4.06400013", "fontsize": "" } } } ] }, { "name": "text", "data": "，即作为电荷补偿的" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

C a_{R b}^{\cdot}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822895&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822894&type=", "width": "6.43466663", "height": "4.06400013", "fontsize": "" } } } ] }, { "name": "text", "data": "缺陷与两个" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

O_{F}^{'}

C a_{K}^{\cdot}

O_{F}^{'}

E u_{K}^{\cdot}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823333&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823332&type=", "width": "5.67266655", "height": "4.06400013", "fontsize": "" } } } ] }, { "name": "text", "data": "+2" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

O_{F}^{'}

C a_{K}^{\cdot}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823303&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823302&type=", "width": "5.41866684", "height": "4.06400013", "fontsize": "" } } } ] }, { "name": "text", "data": "的组合。电荷补偿Ca" }, { "name": "sub", "data": [ { "name": "text", "data": "K" } ] }, { "name": "text", "data": "的位置不同造成发光能量的差异。而较弱的497 nm（2.49 eV）发射峰来自" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

E u_{K}^{\cdot}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823333&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823332&type=", "width": "5.67266655", "height": "4.06400013", "fontsize": "" } } } ] }, { "name": "text", "data": "+" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

O_{F}^{'}

E u_{R b 22}^{\cdot}

O_{F}^{'}

C a_{R b 11}^{\cdot}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822920&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822919&type=", "width": "8.38199997", "height": "4.06400013", "fontsize": "" } } } ] }, { "name": "text", "data": "和" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

E u_{R b 11}^{\cdot}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822934&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822933&type=", "width": "8.55133343", "height": "4.06400013", "fontsize": "" } } } ] }, { "name": "text", "data": "+2" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

O_{F}^{'}

C a_{R b 22}^{\cdot}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822926&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822925&type=", "width": "8.38199997", "height": "4.06400013", "fontsize": "" } } } ] }, { "name": "text", "data": "对应其位于484 nm（2.56 eV）附近的主发射峰，而在主发射峰长波方向的较弱发光为" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

E u_{R b 22}^{\cdot}

O_{F}^{'}

C a_{R b 12}^{\cdot}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822932&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822931&type=", "width": "8.38199997", "height": "4.06400013", "fontsize": "" } } } ] }, { "name": "text", "data": "和" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

E u_{R b 11}^{\cdot}

O_{F}^{'}

C a_{R b 21}^{\cdot}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822938&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822937&type=", "width": "8.38199997", "height": "4.06400013", "fontsize": "" } } } ] }, { "name": "text", "data": "等构型产生。" } ] }, { "name": "table", "data": { "id": "T1", "caption": [ { "lang": "zh", "label": [ { "name": "text", "data": "表1" } ], "title": [ { "name": "italic", "data": [ { "name": "text", "data": "A" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "CaPO" }, { "name": "sub", "data": [ { "name": "text", "data": "4" } ] }, { "name": "text", "data": "F∶Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": "（" }, { "name": "italic", "data": [ { "name": "text", "data": "A" } ] }, { "name": "text", "data": "=K，Rb）缺陷形成能和光学跃迁能量计算值" } ] }, { "lang": "en", "label": [ { "name": "text", "data": "Tab.1" } ], "title": [ { "name": "text", "data": "Calculated defect formation energies and optical transition energies in " }, { "name": "italic", "data": [ { "name": "text", "data": "A" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "CaPO" }, { "name": "sub", "data": [ { "name": "text", "data": "4" } ] }, { "name": "text", "data": "F∶Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": "（" }, { "name": "italic", "data": [ { "name": "text", "data": "A" } ] }, { "name": "text", "data": " = K，Rb）" } ] } ], "note": [], "table": [ { "head": [ [ { "rowspan": "2", "align": "center", "style": "border-top:solid;border-bottom:solid;", "data": [ { "name": "text", "data": "序号" } ] }, { "rowspan": "2", "align": "center", "style": "border-top:solid;border-bottom:solid;", "data": [ { "name": "p", "data": [ { "name": "text", "data": "缺陷形" } ] }, { "name": "p", "data": [ { "name": "text", "data": "成能/meV" } ] } ] }, { "rowspan": "2", "align": "center", "style": "border-top:solid;border-bottom:solid;", "data": [ { "name": "p", "data": [ { "name": "text", "data": "相对缺陷" } ] }, { "name": "p", "data": [ { "name": "text", "data": "形成能/meV" } ] } ] }, { "rowspan": "2", "align": "center", "style": "border-top:solid;border-bottom:solid;", "data": [ { "name": "p", "data": [ { "name": "text", "data": "掺杂前" } ] }, { "name": "p", "data": [ { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

E u_{A}^{\cdot}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822940&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822939&type=", "width": "4.91066647", "height": "3.47133350", "fontsize": "" } } } ] }, { "name": "text", "data": "⁃" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

C a_{A}^{\cdot}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822942&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822941&type=", "width": "4.65666676", "height": "3.47133350", "fontsize": "" } } } ] }, { "name": "text", "data": "距离/nm" } ] } ] }, { "rowspan": "2", "align": "center", "style": "border-top:solid;border-bottom:solid;", "data": [ { "name": "p", "data": [ { "name": "text", "data": "掺杂后" } ] }, { "name": "p", "data": [ { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

E u_{A}^{\cdot}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822944&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822943&type=", "width": "4.91066647", "height": "3.47133350", "fontsize": "" } } } ] }, { "name": "text", "data": "⁃" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

C a_{A}^{\cdot}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822946&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822945&type=", "width": "4.65666676", "height": "3.47133350", "fontsize": "" } } } ] }, { "name": "text", "data": "距离/nm" } ] } ] }, { "colspan": "2", "align": "center", "style": "border-top:solid;border-bottom:solid;", "data": [ { "name": "text", "data": "计算值/eV" } ] }, { "align": "center", "style": "border-top:solid;border-bottom:solid;", "data": [ { "name": "text", "data": "实验值/eV" } ] } ], [ { "align": "center", "style": "border-bottom:solid;", "data": [ { "name": "italic", "data": [ { "name": "text", "data": "E" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "abs" } ] } ] }, { "align": "center", "style": "border-bottom:solid;", "data": [ { "name": "italic", "data": [ { "name": "text", "data": "E" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "em" } ] } ] }, { "align": "center", "style": "border-bottom:solid;", "data": [ { "name": "italic", "data": [ { "name": "text", "data": "E" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "em" } ] } ] } ] ], "body": [ [ { "align": "center", "data": [ { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

E u_{K 22}^{\cdot}

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O_{F}^{'}

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C a_{K 12}^{\cdot}

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E u_{K 11}^{\cdot}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822985&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822984&type=", "width": "6.18066692", "height": "3.13266683", "fontsize": "" } } } ] }, { "name": "text", "data": " + 2" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

O_{F}^{'}

C a_{K 12}^{\cdot}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822958&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822957&type=", "width": "6.01133299", "height": "3.13266683", "fontsize": "" } } } ] } ] }, { "align": "center", "data": [ { "name": "text", "data": "-410" } ] }, { "align": "center", "data": [ { "name": "text", "data": "29" } ] }, { "align": "center", "data": [ { "name": "text", "data": "0.564" } ] }, { "align": "center", "data": [ { "name": "text", "data": "0.474" } ] }, { "align": "center", "data": [ { "name": "text", "data": "3.22" } ] }, { "align": "center", "data": [ { "name": "text", "data": "1.96" } ] } ], [ { "align": "center", "data": [ { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

E u_{K 11}^{\cdot}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822961&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822959&type=", "width": "6.18066692", "height": "3.13266683", "fontsize": "" } } } ] }, { "name": "sub", "data": [ { "name": "text", "data": " " } ] }, { "name": "text", "data": "+ 2" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

O_{F}^{'}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822963&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39822962&type=", "width": "3.04800010", "height": "3.13266683", "fontsize": "" } } } ] }, { "name": "text", "data": "+ " }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

C a_{K 21}^{\cdot}

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", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823035&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823034&type=", "width": "3.04800010", "height": "3.13266683", "fontsize": "" } } } ] } ] }, { "align": "center", "style": "border-bottom:solid;", "data": [ { "name": "text", "data": "-566" } ] }, { "align": "center", "style": "border-bottom:solid;", "data": [ { "name": "text", "data": "1 093" } ] }, { "align": "center", "style": "border-bottom:solid;", "data": [ { "name": "text", "data": "-" } ] }, { "align": "center", "style": "border-bottom:solid;", "data": [ { "name": "text", "data": "-" } ] }, { "align": "center", "style": "border-bottom:solid;", "data": [ { "name": "text", "data": "3.51" } ] }, { "align": "center", "style": "border-bottom:solid;", "data": [ { "name": "text", "data": "2.74" } ] }, { "align": "center", "style": "border-bottom:solid;", "data": [ { "name": "text", "data": "-" } ] } ] ], "foot": [] } ], "graphics": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823037&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823036&type=", "width": "162.79998779", "height": "92.06918335", "fontsize": "" } } }, { "name": "p", "data": [ { "name": "text", "data": "考虑到Ca格位也有两个F原子与其配位，为进一步研究在K" }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "CaPO" }, { "name": "sub", "data": [ { "name": "text", "data": "4" } ] }, { "name": "text", "data": "F∶Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": "中Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": "占据Ca格位的可能，对Ca格位相邻F原子或O原子被替代的情况进行计算。共考虑了Eu" }, { "name": "sub", "data": [ { "name": "text", "data": "Ca" } ] }, { "name": "text", "data": " +" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

O_{F}^{'} + C a_{K}^{\cdot}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823039&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823038&type=", "width": "14.47799969", "height": "4.14866638", "fontsize": "" } } } ] }, { "name": "text", "data": "、Eu" }, { "name": "sub", "data": [ { "name": "text", "data": "Ca" } ] }, { "name": "text", "data": "+" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

O_{F}^{'} + F_{O}^{\cdot}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823041&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823040&type=", "width": "12.61533356", "height": "4.14866638", "fontsize": "" } } } ] }, { "name": "text", "data": "、Eu" }, { "name": "sub", "data": [ { "name": "text", "data": "Ca " } ] }, { "name": "text", "data": "+ 2" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

O_{F}^{'} +

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823048&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823047&type=", "width": "6.85799980", "height": "4.06400013", "fontsize": "" } } } ] }, { "name": "text", "data": " 2" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

C a_{K}^{\cdot}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823303&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823302&type=", "width": "5.41866684", "height": "4.06400013", "fontsize": "" } } } ] }, { "name": "text", "data": "、Eu" }, { "name": "sub", "data": [ { "name": "text", "data": "Ca" } ] }, { "name": "text", "data": "+ 2" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

O_{F}^{'} +

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823048&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823047&type=", "width": "6.85799980", "height": "4.06400013", "fontsize": "" } } } ] }, { "name": "text", "data": "2" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

F_{O}^{\cdot}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823050&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823049&type=", "width": "3.55599999", "height": "3.97933316", "fontsize": "" } } } ] }, { "name": "text", "data": "、Eu" }, { "name": "sub", "data": [ { "name": "text", "data": "Ca " } ] }, { "name": "text", "data": "+" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

F_{O}^{\cdot} +

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823052&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823051&type=", "width": "7.45066643", "height": "4.14866638", "fontsize": "" } } } ] }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

O_{F}^{'}

F_{O}^{\cdot}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823060&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823059&type=", "width": "4.31799984", "height": "4.14866638", "fontsize": "" } } } ] }, { "name": "sub", "data": [ { "name": "text", "data": " " } ] }, { "name": "text", "data": "+" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

V_{K}^{'}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823058&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823057&type=", "width": "4.74133301", "height": "4.14866638", "fontsize": "" } } } ] }, { "name": "text", "data": "、Eu" }, { "name": "sub", "data": [ { "name": "text", "data": "Ca" } ] }, { "name": "text", "data": " +" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

F_{O}^{\cdot}

K_{C a}^{'}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823062&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823061&type=", "width": "5.50333309", "height": "4.14866638", "fontsize": "" } } } ] }, { "name": "text", "data": "这7种情况。考虑到超单胞中O原子均位于PO" }, { "name": "sub", "data": [ { "name": "text", "data": "4" } ] }, { "name": "text", "data": "多面体内，F原子很难占据O格位，且Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": "占据Ca格位不存在电荷不匹配的情况，所以并未计算所有该类构型，而是按Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": "占据格位和电荷补偿距离最近、适中、最远的原则，对每种组合取6个与Eu" }, { "name": "sub", "data": [ { "name": "text", "data": "Ca" } ] }, { "name": "text", "data": "距离不同的电荷补偿构型作为代表，共计算了42种不同构型。计算结果示于" }, { "name": "xref", "data": { "text": "图3", "type": "fig", "rid": "F3", "data": [ { "name": "text", "data": "图3" } ] } }, { "name": "text", "data": "（a），其能量最低的缺陷形成能相比" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

E u_{K 22}^{\cdot}

O_{F}^{'}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823319&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823318&type=", "width": "3.72533321", "height": "4.06400013", "fontsize": "" } } } ] }, { "name": "text", "data": "+" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

C a_{K 12}^{\cdot}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823247&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823246&type=", "width": "7.36600018", "height": "4.06400013", "fontsize": "" } } } ] }, { "name": "text", "data": "构型高842 meV，在实验上很难观察到其发光。" } ] }, { "name": "p", "data": [ { "name": "text", "data": "基于PBE + " }, { "name": "italic", "data": [ { "name": "text", "data": "U" } ] }, { "name": "text", "data": "泛函优化得到的K" }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "CaPO" }, { "name": "sub", "data": [ { "name": "text", "data": "4" } ] }, { "name": "text", "data": "F∶Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": "的全部231种构型和Rb" }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "CaPO" }, { "name": "sub", "data": [ { "name": "text", "data": "4" } ] }, { "name": "text", "data": "F∶Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": "的全部189种构型的超单胞晶格参数如" }, { "name": "xref", "data": { "text": "图5", "type": "fig", "rid": "F5", "data": [ { "name": "text", "data": "图5" } ] } }, { "name": "text", "data": "所示。掺杂前后" }, { "name": "italic", "data": [ { "name": "text", "data": "a、b、" } ] }, { "name": "text", "data": " " }, { "name": "italic", "data": [ { "name": "text", "data": "c" } ] }, { "name": "text", "data": "三个方向上的晶格参数误差分别不超过0.86%（0.53%）、0.59%（0.33%）和0.60%（0.73%），这说明Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": "掺杂及相关电荷补偿对超单胞晶格变化的影响可以忽略" }, { "name": "sup", "data": [ { "name": "text", "data": "[" }, { "name": "blockXref", "data": { "data": [ { "name": "xref", "data": { "text": "38", "type": "bibr", "rid": "R38", "data": [ { "name": "text", "data": "38" } ] } }, { "name": "text", "data": "-" }, { "name": "xref", "data": { "text": "39", "type": "bibr", "rid": "R39", "data": [ { "name": "text", "data": "39" } ] } } ], "rid": [ "R38", "R39" ], "text": "38-39", "type": "bibr" } }, { "name": "text", "data": "]" } ] }, { "name": "text", "data": "。" } ] }, { "name": "fig", "data": { "id": "F5", "caption": [ { "lang": "zh", "label": [ { "name": "text", "data": "图5" } ], "title": [ { "name": "text", "data": "计算得到的Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": "在K" }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "CaPO" }, { "name": "sub", "data": [ { "name": "text", "data": "4" } ] }, { "name": "text", "data": "F （a）和Rb" }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "CaPO" }, { "name": "sub", "data": [ { "name": "text", "data": "4" } ] }, { "name": "text", "data": "F （b）不同格位占据方式下的晶格参数，图中虚线表示未掺杂晶体的晶格参数。" } ] }, { "lang": "en", "label": [ { "name": "text", "data": "Fig. 5" } ], "title": [ { "name": "text", "data": "Calculated lattice parameters for symmetrically distinct substitutions of Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": " in K" }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "CaPO" }, { "name": "sub", "data": [ { "name": "text", "data": "4" } ] }, { "name": "text", "data": "F （a）and Rb" }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "CaPO" }, { "name": "sub", "data": [ { "name": "text", "data": "4" } ] }, { "name": "text", "data": "F （b）. The lattice parameters of the undoped crystal are denoted with dashed line." } ] } ], "subcaption": [], "note": [], "graphics": [ { "print": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823069&type=", "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823071&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823070&type=", "width": "159.10061646", "height": "57.94232178", "fontsize": "" } ] } } ] }, { "name": "sec", "data": [ { "name": "sectitle", "data": { "title": [ { "name": "text", "data": "3.2　局域结构" } ], "level": "2", "id": "s3b" } }, { "name": "p", "data": [ { "name": "text", "data": "荧光粉的发光性能在很大程度上取决于发光中心配位环境，在确定" }, { "name": "italic", "data": [ { "name": "text", "data": "A" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "CaPO" }, { "name": "sub", "data": [ { "name": "text", "data": "4" } ] }, { "name": "text", "data": "F∶Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": "（" }, { "name": "italic", "data": [ { "name": "text", "data": "A=" } ] }, { "name": "text", "data": "K，Rb）的格位占据情况后，接下来对Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": "占据格位的局域结构进行简单分析。" } ] }, { "name": "p", "data": [ { "name": "xref", "data": { "text": "图6", "type": "fig", "rid": "F6", "data": [ { "name": "text", "data": "图6" } ] } }, { "name": "text", "data": "（a）为DFT计算得到的" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

E u_{K 11}^{\cdot}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823091&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823090&type=", "width": "7.61999989", "height": "4.06400013", "fontsize": "" } } } ] }, { "name": "sub", "data": [ { "name": "text", "data": " " } ] }, { "name": "text", "data": "+ 2" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

O_{F}^{'}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823093&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823092&type=", "width": "3.72533321", "height": "4.06400013", "fontsize": "" } } } ] }, { "name": "sub", "data": [ { "name": "text", "data": " " } ] }, { "name": "text", "data": "+ " }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

C a_{K 12}^{\cdot}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823095&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823094&type=", "width": "7.36600018", "height": "4.06400013", "fontsize": "" } } } ] }, { "name": "text", "data": "构型的Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": "占据格位局域结构，对应于662 nm发射峰。基态平衡构型下两个Eu—O" }, { "name": "sub", "data": [ { "name": "text", "data": "F" } ] }, { "name": "text", "data": "键长相对未掺杂时有明显收缩，这可归因于Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": "与O" }, { "name": "sup", "data": [ { "name": "text", "data": "2-" } ] }, { "name": "text", "data": "之间有效正负电荷比K" }, { "name": "sup", "data": [ { "name": "text", "data": "+" } ] }, { "name": "text", "data": "与F" }, { "name": "sup", "data": [ { "name": "text", "data": "-" } ] }, { "name": "text", "data": "之间的更大，从而增大了静电引力。同时由于补偿电荷" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

C a_{K}^{\cdot}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823079&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823078&type=", "width": "5.41866684", "height": "4.06400013", "fontsize": "" } } } ] }, { "name": "text", "data": "与" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

O_{F 10}^{'}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823085&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823084&type=", "width": "5.75733376", "height": "4.06400013", "fontsize": "" } } } ] }, { "name": "text", "data": "相邻，Eu—O" }, { "name": "sub", "data": [ { "name": "text", "data": "F10" } ] }, { "name": "text", "data": "键长收缩程度较Eu—O" }, { "name": "sub", "data": [ { "name": "text", "data": "F4" } ] }, { "name": "text", "data": "略小，这也是Ca" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": "与O" }, { "name": "sup", "data": [ { "name": "text", "data": "2-" } ] }, { "name": "text", "data": "之间静电吸引比K" }, { "name": "sup", "data": [ { "name": "text", "data": "+" } ] }, { "name": "text", "data": "与O" }, { "name": "sup", "data": [ { "name": "text", "data": "2-" } ] }, { "name": "text", "data": "之间更大的缘故。因为补偿电荷" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

C a_{K}^{\cdot}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823087&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823086&type=", "width": "5.41866684", "height": "4.06400013", "fontsize": "" } } } ] }, { "name": "text", "data": "到" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

O_{F 10}^{'}

C a_{K}^{\cdot}

O_{F 4}^{'}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823089&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823088&type=", "width": "4.74133301", "height": "4.06400013", "fontsize": "" } } } ] }, { "name": "text", "data": "的距离不同，导致整个" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

E u_{K 11}^{\cdot}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823091&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823090&type=", "width": "7.61999989", "height": "4.06400013", "fontsize": "" } } } ] }, { "name": "text", "data": "+2" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

O_{F}^{'}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823093&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823092&type=", "width": "3.72533321", "height": "4.06400013", "fontsize": "" } } } ] }, { "name": "sub", "data": [ { "name": "text", "data": " " } ] }, { "name": "text", "data": "+" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

C a_{K 12}^{\cdot}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823095&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823094&type=", "width": "7.36600018", "height": "4.06400013", "fontsize": "" } } } ] }, { "name": "text", "data": "的配位结构呈各向异性变化，从而增强了晶体场分裂。而激发态平衡构型下，Eu占据格位进一步扭曲，不同Eu—O键长的变化幅度并不相同。这是由于Eu占据格位畸变较大，Eu处于偏离占据格位中心的位置，激发态下Eu-4f电子被激发到5d轨道使Eu离子半径增加，Eu向格位中心位置移动。这一过程会产生大的斯托克斯位移（Stokes shift）" }, { "name": "sup", "data": [ { "name": "text", "data": "[" }, { "name": "blockXref", "data": { "data": [ { "name": "xref", "data": { "text": "40", "type": "bibr", "rid": "R40", "data": [ { "name": "text", "data": "40" } ] } }, { "name": "text", "data": "-" }, { "name": "xref", "data": { "text": "42", "type": "bibr", "rid": "R42", "data": [ { "name": "text", "data": "42" } ] } } ], "rid": [ "R40", "R41", "R42" ], "text": "40-42", "type": "bibr" } }, { "name": "text", "data": "]" } ] }, { "name": "text", "data": "。" } ] }, { "name": "fig", "data": { "id": "F6", "caption": [ { "lang": "zh", "label": [ { "name": "text", "data": "图6" } ], "title": [ { "name": "text", "data": "DFT优化得到的" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

E u_{K 11}^{\cdot}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823149&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823148&type=", "width": "6.60400009", "height": "3.47133350", "fontsize": "" } } } ] }, { "name": "sub", "data": [ { "name": "text", "data": " " } ] }, { "name": "text", "data": "+ 2" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

O_{F}^{'}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823161&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823160&type=", "width": "3.30200005", "height": "3.47133350", "fontsize": "" } } } ] }, { "name": "sub", "data": [ { "name": "text", "data": " " } ] }, { "name": "text", "data": "+ " }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

C a_{K 12}^{\cdot}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823135&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823134&type=", "width": "6.43466663", "height": "3.47133350", "fontsize": "" } } } ] }, { "name": "text", "data": "（a）、" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

E u_{K 11}^{\cdot}

O_{F}^{'}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823161&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823160&type=", "width": "3.30200005", "height": "3.47133350", "fontsize": "" } } } ] }, { "name": "text", "data": "+ " }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

C a_{K 21}^{\cdot}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823141&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823140&type=", "width": "6.43466663", "height": "3.47133350", "fontsize": "" } } } ] }, { "name": "text", "data": "（b）、 " }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

E u_{K 11}^{\cdot}

O_{F}^{'}

C a_{K 22}^{\cdot}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823147&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823146&type=", "width": "6.43466663", "height": "3.47133350", "fontsize": "" } } } ] }, { "name": "text", "data": "（c）；" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

E u_{K 11}^{\cdot}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823149&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823148&type=", "width": "6.60400009", "height": "3.47133350", "fontsize": "" } } } ] }, { "name": "text", "data": "+ " }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

O_{F 10}^{'}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823151&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823150&type=", "width": "4.99533367", "height": "3.47133350", "fontsize": "" } } } ] }, { "name": "sub", "data": [ { "name": "text", "data": " " } ] }, { "name": "text", "data": "（d）、" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

E u_{R b 11}^{\cdot}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823153&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823152&type=", "width": "7.45066643", "height": "3.47133350", "fontsize": "" } } } ] }, { "name": "sub", "data": [ { "name": "text", "data": " " } ] }, { "name": "text", "data": "+ 2" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

O_{F}^{'}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823121&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823120&type=", "width": "3.30200005", "height": "3.47133350", "fontsize": "" } } } ] }, { "name": "sub", "data": [ { "name": "text", "data": " " } ] }, { "name": "text", "data": "+ " }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

C a_{R b 22}^{\cdot}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823123&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823122&type=", "width": "7.28133297", "height": "3.47133350", "fontsize": "" } } } ] }, { "name": "text", "data": "（e）、" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

E u_{R b 22}^{\cdot}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823125&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823124&type=", "width": "7.45066643", "height": "3.47133350", "fontsize": "" } } } ] }, { "name": "sub", "data": [ { "name": "text", "data": " " } ] }, { "name": "text", "data": "+ 2" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

O_{F}^{'}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823161&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823160&type=", "width": "3.30200005", "height": "3.47133350", "fontsize": "" } } } ] }, { "name": "sub", "data": [ { "name": "text", "data": " " } ] }, { "name": "text", "data": "+" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

C a_{R b 11}^{\cdot}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823129&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823128&type=", "width": "7.28133297", "height": "3.47133350", "fontsize": "" } } } ] }, { "name": "text", "data": "（f）取代格位的未掺杂、Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": "的基态和激发态局域结构。" } ] }, { "lang": "en", "label": [ { "name": "text", "data": "Fig. 6" } ], "title": [ { "name": "text", "data": "Unrelaxed， relaxed ground-state， and relaxed excited-state local structures of Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": " in the " }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

E u_{K 11}^{\cdot}

O_{F}^{'}

C a_{K 12}^{\cdot}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823135&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823134&type=", "width": "6.43466663", "height": "3.47133350", "fontsize": "" } } } ] }, { "name": "text", "data": "（a）， " }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

E u_{K 11}^{\cdot}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823137&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823136&type=", "width": "6.60400009", "height": "3.47133350", "fontsize": "" } } } ] }, { "name": "sub", "data": [ { "name": "text", "data": " " } ] }, { "name": "text", "data": "+ 2" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

O_{F}^{'}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823161&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823160&type=", "width": "3.30200005", "height": "3.47133350", "fontsize": "" } } } ] }, { "name": "text", "data": " + " }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

C a_{K 21}^{\cdot}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823141&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823140&type=", "width": "6.43466663", "height": "3.47133350", "fontsize": "" } } } ] }, { "name": "text", "data": "（b）， " }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

E u_{K 11}^{\cdot}

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", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823147&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823146&type=", "width": "6.43466663", "height": "3.47133350", "fontsize": "" } } } ] }, { "name": "text", "data": "（c）， " }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

E u_{K 11}^{\cdot}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823149&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823148&type=", "width": "6.60400009", "height": "3.47133350", "fontsize": "" } } } ] }, { "name": "text", "data": "+ " }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

O_{F 10}^{'}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823151&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823150&type=", "width": "4.99533367", "height": "3.47133350", "fontsize": "" } } } ] }, { "name": "text", "data": "（d）， " }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

E u_{R b 11}^{\cdot}

O_{F}^{'}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823155&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823154&type=", "width": "3.30200005", "height": "3.47133350", "fontsize": "" } } } ] }, { "name": "sub", "data": [ { "name": "text", "data": " " } ] }, { "name": "text", "data": "+ " }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

C a_{R b 22}^{\cdot}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823157&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823156&type=", "width": "7.28133297", "height": "3.47133350", "fontsize": "" } } } ] }, { "name": "text", "data": "（e）， and " }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

E u_{R b 22}^{\cdot}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823159&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823158&type=", "width": "7.45066643", "height": "3.47133350", "fontsize": "" } } } ] }, { "name": "sub", "data": [ { "name": "text", "data": " " } ] }, { "name": "text", "data": "+ 2" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

O_{F}^{'}

C a_{R b 11}^{\cdot}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823163&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823162&type=", "width": "7.28133297", "height": "3.47133350", "fontsize": "" } } } ] }, { "name": "text", "data": "（f）substitutions with the DFT method." } ] } ], "subcaption": [], "note": [], "graphics": [ { "print": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823164&type=", "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823166&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823165&type=", "width": "150.14581299", "height": "106.22778320", "fontsize": "" } ] } }, { "name": "p", "data": [ { "name": "xref", "data": { "text": "图6", "type": "fig", "rid": "F6", "data": [ { "name": "text", "data": "图6" } ] } }, { "name": "text", "data": "（b）为" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

E u_{K 11}^{\cdot}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823168&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823167&type=", "width": "7.61999989", "height": "4.06400013", "fontsize": "" } } } ] }, { "name": "text", "data": "+2" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

O_{F}^{'}

C a_{K 21}^{\cdot}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823172&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823171&type=", "width": "7.36600018", "height": "4.06400013", "fontsize": "" } } } ] }, { "name": "text", "data": "构型的Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": "配位结构，与" }, { "name": "xref", "data": { "text": "图6", "type": "fig", "rid": "F6", "data": [ { "name": "text", "data": "图6" } ] } }, { "name": "text", "data": "（a）相比，Eu—O" }, { "name": "sub", "data": [ { "name": "text", "data": "F10" } ] }, { "name": "text", "data": "键长略长，这可能是缺陷" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

C a_{K}^{\cdot}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823343&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823342&type=", "width": "5.41866684", "height": "4.06400013", "fontsize": "" } } } ] }, { "name": "text", "data": "所处K2格位的K—F键长比K1格位更短导致的。" }, { "name": "xref", "data": { "text": "图6", "type": "fig", "rid": "F6", "data": [ { "name": "text", "data": "图6" } ] } }, { "name": "text", "data": "（c）为对应565 nm发射峰的" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

E u_{K 11}^{\cdot} +

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823176&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823175&type=", "width": "10.66800022", "height": "4.06400013", "fontsize": "" } } } ] }, { "name": "text", "data": "2" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

O_{F}^{'} +

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823178&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823177&type=", "width": "6.85799980", "height": "4.06400013", "fontsize": "" } } } ] }, { "name": "text", "data": " " }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

C a_{K 22}^{\cdot}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823180&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823179&type=", "width": "7.36600018", "height": "4.06400013", "fontsize": "" } } } ] }, { "name": "text", "data": "构型Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": "配位结构，相比" }, { "name": "xref", "data": { "text": "图6", "type": "fig", "rid": "F6", "data": [ { "name": "text", "data": "图6" } ] } }, { "name": "text", "data": "（a）和" }, { "name": "xref", "data": { "text": "图6", "type": "fig", "rid": "F6", "data": [ { "name": "text", "data": "图6" } ] } }, { "name": "text", "data": "（b），Eu占据后配位结构变化要规则得多。这是由于补偿电荷" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

C a_{K}^{\cdot}

O_{F 4}^{'}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823184&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823183&type=", "width": "4.74133301", "height": "4.06400013", "fontsize": "" } } } ] }, { "name": "text", "data": "和" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

O_{F 10}^{'}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823186&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823185&type=", "width": "5.75733376", "height": "4.06400013", "fontsize": "" } } } ] }, { "name": "text", "data": "的距离相同，占据格位的局域结构对称变化。这会产生较弱晶体场分裂，并抑制激发态弛豫，导致斯托克斯位移较小。" }, { "name": "xref", "data": { "text": "图6", "type": "fig", "rid": "F6", "data": [ { "name": "text", "data": "图6" } ] } }, { "name": "text", "data": "（d）为对应497 nm发射峰的" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

E u_{K 11}^{\cdot}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823196&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823195&type=", "width": "7.61999989", "height": "4.06400013", "fontsize": "" } } } ] }, { "name": "text", "data": "+" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

O_{F}^{'}

E u_{K 11}^{\cdot}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823196&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823195&type=", "width": "7.61999989", "height": "4.06400013", "fontsize": "" } } } ] }, { "name": "text", "data": "+" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

O_{F}^{'}

E u_{K 11}^{\cdot}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823196&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823195&type=", "width": "7.61999989", "height": "4.06400013", "fontsize": "" } } } ] }, { "name": "text", "data": "+" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

O_{F}^{'}

E u_{K}^{\cdot}

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O_{F}^{'}

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O_{F}^{'}

C a_{R b}^{\cdot}

O_{F}^{'}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823335&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823334&type=", "width": "3.72533321", "height": "4.06400013", "fontsize": "" } } } ] }, { "name": "text", "data": "缺陷距离相等，Eu占据格位的局域结构呈现对称变化，产生较弱晶体场分裂和较小斯托克斯位移。" } ] } ] }, { "name": "sec", "data": [ { "name": "sectitle", "data": { "title": [ { "name": "text", "data": "3.3　电子性质" } ], "level": "2", "id": "s3c" } }, { "name": "p", "data": [ { "name": "text", "data": "了解晶体内的能带分布情况可以帮助理解荧光粉的发光行为。" }, { "name": "xref", "data": { "text": "图7", "type": "fig", "rid": "F7", "data": [ { "name": "text", "data": "图7" } ] } }, { "name": "text", "data": "（a1）为使用PBE泛函计算得到的K" }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "CaPO" }, { "name": "sub", "data": [ { "name": "text", "data": "4" } ] }, { "name": "text", "data": "F晶体的电子态密度图，把价带顶设置为导带则主要由Ca-d电子态构成。在费米能级之上约横坐标的0 eV位置。价带顶由O-p电子态主导，而4.46 eV处出现的小峰构成了导带边，主要由K-s电子态和O-s电子态杂化形成。Rb" }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "CaPO" }, { "name": "sub", "data": [ { "name": "text", "data": "4" } ] }, { "name": "text", "data": "F晶体的电子态密度图的特征与K" }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "CaPO" }, { "name": "sub", "data": [ { "name": "text", "data": "4" } ] }, { "name": "text", "data": "F十分相近（" }, { "name": "xref", "data": { "text": "图7", "type": "fig", "rid": "F7", "data": [ { "name": "text", "data": "图7" } ] } }, { "name": "text", "data": "（b1）），价带顶同样是由O-p电子态主导，导带主要由Ca-d电子态构成。二者主要的差别在于，由Rb-s电子态和O-s电子态杂化形成的导带边的小峰比费米能级高4.52 eV，略大于K" }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "CaPO" }, { "name": "sub", "data": [ { "name": "text", "data": "4" } ] }, { "name": "text", "data": "F中的情况。这说明在晶体中，K—O键的共价性略高于Rb—O键，使晶体中K—K间距（0.351 nm）比Rb—Rb间距（0.352 nm）略小，并由此导致K" }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "CaPO" }, { "name": "sub", "data": [ { "name": "text", "data": "4" } ] }, { "name": "text", "data": "F的导带相比Rb" }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "CaPO" }, { "name": "sub", "data": [ { "name": "text", "data": "4" } ] }, { "name": "text", "data": "F更宽，而带隙略小于Rb" }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "CaPO" }, { "name": "sub", "data": [ { "name": "text", "data": "4" } ] }, { "name": "text", "data": "F" }, { "name": "sup", "data": [ { "name": "text", "data": "[" }, { "name": "xref", "data": { "text": "25", "type": "bibr", "rid": "R25", "data": [ { "name": "text", "data": "25" } ] } }, { "name": "text", "data": "]" } ] }, { "name": "text", "data": "。" } ] }, { "name": "fig", "data": { "id": "F7", "caption": [ { "lang": "zh", "label": [ { "name": "text", "data": "图7" } ], "title": [ { "name": "text", "data": "DFT计算得到的未掺杂K" }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "CaPO" }, { "name": "sub", "data": [ { "name": "text", "data": "4" } ] }, { "name": "text", "data": "F晶体（a1）、未掺杂Rb" }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "CaPO" }, { "name": "sub", "data": [ { "name": "text", "data": "4" } ] }, { "name": "text", "data": "F晶体（b1）、Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": "掺杂K" }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "CaPO" }, { "name": "sub", "data": [ { "name": "text", "data": "4" } ] }, { "name": "text", "data": "F晶体（" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

E u_{K 22}^{\cdot}

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O_{F}^{'}

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C a_{K 12}^{\cdot}

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O_{F}^{'}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823224&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823223&type=", "width": "3.30200005", "height": "3.47133350", "fontsize": "" } } } ] }, { "name": "text", "data": "+" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

C a_{R b 11}^{\cdot}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823226&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823225&type=", "width": "7.28133297", "height": "3.47133350", "fontsize": "" } } } ] }, { "name": "text", "data": "）（（b2）~ （b3））的总电子态密度和分波电子态密度。（a2）、（b2）基态构型下的Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": "的4f" }, { "name": "sup", "data": [ { "name": "text", "data": "7" } ] }, { "name": "text", "data": "基态电子态密度；（a3）、（b3）激发态构型下的Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": "的4f" }, { "name": "sup", "data": [ { "name": "text", "data": "6" } ] }, { "name": "text", "data": "5d" }, { "name": "sup", "data": [ { "name": "text", "data": "1" } ] }, { "name": "text", "data": "激发态电子态密度。" } ] }, { "lang": "en", "label": [ { "name": "text", "data": "Fig.7" } ], "title": [ { "name": "text", "data": "DFT-calculated total and orbital-projected DOSs for the pure K" }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "CaPO" }, { "name": "sub", "data": [ { "name": "text", "data": "4" } ] }, { "name": "text", "data": "F crystal（a1）, pure Rb" }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "CaPO" }, { "name": "sub", "data": [ { "name": "text", "data": "4" } ] }, { "name": "text", "data": "F crystal（b1）, Eu-doped K" }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "CaPO" }, { "name": "sub", "data": [ { "name": "text", "data": "4" } ] }, { "name": "text", "data": "F crystal in the most stable " }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

E u_{K 22}^{\cdot}

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O_{F}^{'}

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C a_{K 12}^{\cdot}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823232&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823231&type=", "width": "6.43466663", "height": "3.47133350", "fontsize": "" } } } ] }, { "name": "sub", "data": [ { "name": "text", "data": " " } ] }, { "name": "text", "data": "substitution（（a2）-（a3）） and Eu-doped Rb" }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "CaPO" }, { "name": "sub", "data": [ { "name": "text", "data": "4" } ] }, { "name": "text", "data": "F crystal in the most stable " }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

E u_{R b 22}^{\cdot}

O_{F}^{'}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823236&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823235&type=", "width": "3.30200005", "height": "3.47133350", "fontsize": "" } } } ] }, { "name": "sub", "data": [ { "name": "text", "data": " " } ] }, { "name": "text", "data": "+" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

C a_{R b 11}^{\cdot}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823238&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823237&type=", "width": "7.28133297", "height": "3.47133350", "fontsize": "" } } } ] }, { "name": "text", "data": " substitution（（b2）-（b3））. Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": " in the 4f" }, { "name": "sup", "data": [ { "name": "text", "data": "7" } ] }, { "name": "text", "data": " ground state with ground-state geometry in panel （a2）and （b2）, Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+ " } ] }, { "name": "text", "data": "in the 4f" }, { "name": "sup", "data": [ { "name": "text", "data": "6" } ] }, { "name": "text", "data": "5d" }, { "name": "sup", "data": [ { "name": "text", "data": "1" } ] }, { "name": "text", "data": " excited state with excited-state geometry in panel （a3）and （b3）." } ] } ], "subcaption": [], "note": [], "graphics": [ { "print": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823239&type=", "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823241&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823240&type=", "width": "125.07012939", "height": "71.77600098", "fontsize": "" } ] } }, { "name": "p", "data": [ { "name": "text", "data": "图" }, { "name": "xref", "data": { "text": "7", "type": "fig", "rid": "F7", "data": [ { "name": "text", "data": "7" } ] } }, { "name": "text", "data": "（a2）和" }, { "name": "xref", "data": { "text": "7", "type": "fig", "rid": "F7", "data": [ { "name": "text", "data": "7" } ] } }, { "name": "text", "data": "（a3）、图" }, { "name": "xref", "data": { "text": "7", "type": "fig", "rid": "F7", "data": [ { "name": "text", "data": "7" } ] } }, { "name": "text", "data": "（b2）和" }, { "name": "xref", "data": { "text": "7", "type": "fig", "rid": "F7", "data": [ { "name": "text", "data": "7" } ] } }, { "name": "text", "data": "（b3）分别为使用PBE+" }, { "name": "italic", "data": [ { "name": "text", "data": "U" } ] }, { "name": "text", "data": "泛函计算得到的K" }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "CaPO" }, { "name": "sub", "data": [ { "name": "text", "data": "4" } ] }, { "name": "text", "data": "F∶Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": "中出现几率最高的" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

E u_{K 22}^{\cdot}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823243&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823242&type=", "width": "7.61999989", "height": "4.06400013", "fontsize": "" } } } ] }, { "name": "sub", "data": [ { "name": "text", "data": " " } ] }, { "name": "text", "data": "+2" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

O_{F}^{'}

C a_{K 12}^{\cdot}

E u_{R b 22}^{\cdot}

O_{F}^{'}

C a_{R b 11}^{\cdot}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823253&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823252&type=", "width": "8.38199997", "height": "4.06400013", "fontsize": "" } } } ] }, { "name": "text", "data": "构型电子态密度图。在二者的基态，分别于3.24 eV和2.89 eV处出现由Eu-4f电子构成的小峰（" }, { "name": "xref", "data": { "text": "图7", "type": "fig", "rid": "F7", "data": [ { "name": "text", "data": "图7" } ] } }, { "name": "text", "data": "（a2）、（b2））。而在基质价带顶上方，出现一些O-p电子态主导的连续的小峰，且在K" }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "CaPO" }, { "name": "sub", "data": [ { "name": "text", "data": "4" } ] }, { "name": "text", "data": "F∶Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": "中多于Rb" }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "CaPO" }, { "name": "sub", "data": [ { "name": "text", "data": "4" } ] }, { "name": "text", "data": "F∶Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": "中，这主要是由" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

O_{F}^{'}

E u_{K}^{\cdot}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823257&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823256&type=", "width": "5.67266655", "height": "4.06400013", "fontsize": "" } } } ] }, { "name": "text", "data": "格位附近更强的结构畸变。" } ] }, { "name": "p", "data": [ { "name": "text", "data": "在基态平衡构型下，利用DFT限制性布居方法，在Eu-4f轨道上加入一个空穴，同时在能量最低的Eu-5d轨道上放入一个电子，计算得到激发态电子态密度图，如" }, { "name": "xref", "data": { "text": "图7", "type": "fig", "rid": "F7", "data": [ { "name": "text", "data": "图7" } ] } }, { "name": "text", "data": "（a3）、（b3）所示。此时分别在两个体系的4.36 eV和4.27 eV处出现由Eu-5d占据轨道占主导的小峰，而非占据的Eu-4f轨道靠近价带顶，占据的Eu-4f轨道进入价带。激发态下Eu-4f轨道和Eu-5d轨道能级位置相比基态时降低，是由于相比4f能级，5d能级离原子核更远。当4f电子被激发到5d轨道上时，对于5d轨道，有效核电荷数增大，导致5d轨道向下移动。对于4f轨道，外层的5d电子对其产生库伦斥力，同样降低了其轨道位置。" } ] } ] }, { "name": "sec", "data": [ { "name": "sectitle", "data": { "title": [ { "name": "text", "data": "3.4　讨论" } ], "level": "2", "id": "s3d" } }, { "name": "p", "data": [ { "name": "text", "data": "DFT计算结果表明，无论是K" }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "CaPO" }, { "name": "sub", "data": [ { "name": "text", "data": "4" } ] }, { "name": "text", "data": "F∶Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": "在660 nm附近的发光还是Rb" }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "CaPO" }, { "name": "sub", "data": [ { "name": "text", "data": "4" } ] }, { "name": "text", "data": "F∶Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": "在480 nm附近的发光，都是由" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

E u_{K / R b}^{\cdot}

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C a_{K}^{\cdot}

C a_{R b}^{\cdot}

O_{F}^{'}

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", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823321&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823320&type=", "width": "6.43466663", "height": "4.06400013", "fontsize": "" } } } ] }, { "name": "text", "data": "所处位置不同的主要原因是Ca" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": "、Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": "、K" }, { "name": "sup", "data": [ { "name": "text", "data": "+" } ] }, { "name": "text", "data": "、Rb" }, { "name": "sup", "data": [ { "name": "text", "data": "+" } ] }, { "name": "text", "data": "这四种离子的离子半径差异。相同配位数下，Ca" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": "离子半径最小，Rb" }, { "name": "sup", "data": [ { "name": "text", "data": "+" } ] }, { "name": "text", "data": "离子半径最大（6配位时，Ca" }, { "name": "sup", "data": [ { "name": "text", "data": "2+ " } ] }, { "name": "text", "data": "0.100 nm，Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+ " } ] }, { "name": "text", "data": "0.117 nm，K" }, { "name": "sup", "data": [ { "name": "text", "data": "+ " } ] }, { "name": "text", "data": "0.138 nm， Rb" }, { "name": "sup", "data": [ { "name": "text", "data": "+ " } ] }, { "name": "text", "data": "0.152 nm）。而O" }, { "name": "sup", "data": [ { "name": "text", "data": "2-" } ] }, { "name": "text", "data": "的半径（4配位时为0.138 nm）大于F" }, { "name": "sup", "data": [ { "name": "text", "data": "-" } ] }, { "name": "text", "data": "（4配位时为0.131 nm）" }, { "name": "sup", "data": [ { "name": "text", "data": "[" }, { "name": "xref", "data": { "text": "43", "type": "bibr", "rid": "R43", "data": [ { "name": "text", "data": "43" } ] } }, { "name": "text", "data": "]" } ] }, { "name": "text", "data": "。因此在Rb" }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "CaPO" }, { "name": "sub", "data": [ { "name": "text", "data": "4" } ] }, { "name": "text", "data": "F∶Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": "中，" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

C a_{R b}^{\cdot}

O_{F}^{'}

E u_{K}^{\cdot}

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O_{F}^{'}

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O_{F}^{'}

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O_{F}^{'}

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C a_{K}^{\cdot}

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O_{F}^{'}

E u_{K}^{\cdot}

O_{F}^{'}

E u_{R b}^{\cdot}

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O_{F}^{'}

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C a_{R b}^{\cdot}

E u_{K}^{\cdot}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823323&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823322&type=", "width": "5.67266655", "height": "4.06400013", "fontsize": "" } } } ] }, { "name": "text", "data": "+2" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

O_{F}^{'}

C a_{K}^{\cdot}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823327&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823326&type=", "width": "5.41866684", "height": "4.06400013", "fontsize": "" } } } ] }, { "name": "text", "data": "的出现几率更高。合成温度升高后，形成能大小在Eu占据几率分布中的作用减小，而构型数量（简并度）在Eu占据几率分布中的作用增强，所以形成能较高，构型数量更多的" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

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O_{F}^{'}

E u_{K}^{\cdot}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823333&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823332&type=", "width": "5.67266655", "height": "4.06400013", "fontsize": "" } } } ] }, { "name": "text", "data": " + " }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

O_{F}^{'}

C a_{A}^{\cdot}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823337&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823336&type=", "width": "5.24933338", "height": "4.06400013", "fontsize": "" } } } ] }, { "name": "text", "data": "（" }, { "name": "italic", "data": [ { "name": "text", "data": "A=" } ] }, { "name": "text", "data": "K，Rb）缺陷分布倾向不同，进而影响发光性质。K" }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "CaPO" }, { "name": "sub", "data": [ { "name": "text", "data": "4" } ] }, { "name": "text", "data": "F∶Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": "的660 nm附近发射峰和480 nm附近发射峰都为Eu占据K格位所产生，前者的电荷补偿方式为与Eu占据格位配位的两个F原子都被O原子取代，且缺陷" }, { "name": "inlineformula", "data": [ { "name": "math", "data": { "math": "

C a_{K}^{\cdot}

O_{F}^{'}

C a_{K}^{\cdot}

O_{F}^{'}

", "graphicsData": { "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823345&type=", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=39823344&type=", "width": "3.72533321", "height": "4.06400013", "fontsize": "" } } } ] }, { "name": "text", "data": "缺陷都相邻。在格位指认的基础上，还对Eu占据格位基态与激发态配位环境及电子结构进行分析，发现K" }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "CaPO" }, { "name": "sub", "data": [ { "name": "text", "data": "4" } ] }, { "name": "text", "data": "F∶Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": "中Eu占据格位的剧烈局域结构畸变是斯托克斯位移增大的主要原因。同时揭示了实验上不同合成温度下得到的K" }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "CaPO" }, { "name": "sub", "data": [ { "name": "text", "data": "4" } ] }, { "name": "text", "data": "F∶Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": "发光性质不同的本质。期望本工作可以为实验上优化该类荧光粉的发光性能、精准调控光谱提供帮助。" } ] }, { "name": "p", "data": [ { "name": "text", "data": "本文专家审稿意见及作者回复内容的下载地址：" }, { "name": "extlink", "data": { "text": [ { "name": "text", "data": "http://cjl.lightpublishing.cn/thesisDetails#10.37188/CJL.20220148." } ], "href": "http://cjl.lightpublishing.cn/thesisDetails#10.37188/CJL.20220148." } } ] } ] } ], "footnote": [], "reflist": { "title": [ { "name": "text", "data": "参考文献" } ], "data": [ { "id": "R1", "label": "1", "citation": [ { "lang": "en", "text": [ { "name": "text", "data": "SCHUBERT E F" }, { "name": "text", "data": "， " }, { "name": "text", "data": "KIM J K" }, { "name": "text", "data": ". 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