Sr₂MgSi₂O₇中本征缺陷和镧系离子的热力学稳定性和转变能级

{ "defaultlang": "en", "titlegroup": { "articletitle": [ { "lang": "en", "data": [ { "name": "text", "data": "Thermodynamic Stabilities and Transition Levels of Native Defects and Lanthanide Ions in Sr" }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "MgSi" }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "O" }, { "name": "sub", "data": [ { "name": "text", "data": "7" } ] } ] }, { "lang": "zh", "data": [ { "name": "text", "data": "Sr" }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "MgSi" }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "O" }, { "name": "sub", "data": [ { "name": "text", "data": "7" } ] }, { "name": "text", "data": "中本征缺陷和镧系离子的热力学稳定性和转变能级" } ] } ] }, "contribgroup": { "author": [ { "name": [ { "lang": "en", "surname": "WEN", "givenname": "Jun", "namestyle": "western", "prefix": "" }, { "lang": "zh", "surname": "闻", "givenname": "军", "namestyle": "eastern", "prefix": "" } ], "stringName": [], "aff": [ { "rid": "aff1", "text": "1" }, { "rid": "aff2", "text": "2" }, { "rid": "aff3", "text": "3" } ], "role": [ "corresp", "first-author" ], "corresp": [ { "rid": "cor1", "lang": "en", "text": "WEN JUN,E-mail：jwen@aqnu.edu.cn", "data": [ { "name": "text", "data": "WEN JUN,E-mail：jwen@aqnu.edu.cn" } ] } ], "bio": [ { "lang": "en", "text": [ "闻军(1987-)，男，安徽桐城人，博士，副教授，2013年于中国科学技术大学获得博士学位，主要从事稀土发光材料的第一性原理计算的研究。E-mail：jwen@aqnu.edu.cn" ], "graphic": [], "data": [ [ { "name": "bold", "data": [ { "name": "text", "data": "闻军" } ] }, { "name": "text", "data": "(1987-)，男，安徽桐城人，博士，副教授，2013年于中国科学技术大学获得博士学位，主要从事稀土发光材料的第一性原理计算的研究。E-mail：" }, { "name": "text", "data": "jwen@aqnu.edu.cn" } ] ] } ], "email": "jwen@aqnu.edu.cn", "deceased": false }, { "name": [ { "lang": "en", "surname": "WANG", "givenname": "Yan", "namestyle": "western", "prefix": "" }, { "lang": "zh", "surname": "汪", "givenname": "燕", "namestyle": "eastern", "prefix": "" } ], "stringName": [], "aff": [ { "rid": "aff1", "text": "1" } ], "role": [], "deceased": false }, { "name": [ { "lang": "en", "surname": "JIANG", "givenname": "Gui-sheng", "namestyle": "western", "prefix": "" }, { "lang": "zh", "surname": "江", "givenname": "贵生", "namestyle": "eastern", "prefix": "" } ], "stringName": [], "aff": [ { "rid": "aff1", "text": "1" } ], "role": [], "deceased": false }, { "name": [ { "lang": "en", "surname": "GUO", "givenname": "Hai", "namestyle": "western", "prefix": "" }, { "lang": "zh", "surname": "郭", "givenname": "海", "namestyle": "eastern", "prefix": "" } ], "stringName": [], "aff": [ { "rid": "aff4", "text": "4" } ], "role": [ "corresp" ], "corresp": [ { "rid": "cor2", "lang": "en", "text": "GUO Hai,E-mail：ghh@zjnu.cn", "data": [ { "name": "text", "data": "GUO Hai,E-mail：ghh@zjnu.cn" } ] } ], "bio": [ { "lang": "en", "text": [ "郭海(1980-)，男，江西吉水人，博士，教授，2005年于中国科学技术大学获得博士学位，主要从事新型稀土光学功能材料的实验研究。E-mail：ghh@zjnu.cn" ], "graphic": [], "data": [ [ { "name": "bold", "data": [ { "name": "text", "data": "郭海" } ] }, { "name": "text", "data": "(1980-)，男，江西吉水人，博士，教授，2005年于中国科学技术大学获得博士学位，主要从事新型稀土光学功能材料的实验研究。E-mail：" }, { "name": "text", "data": "ghh@zjnu.cn" } ] ] } ], "email": "ghh@zjnu.cn", "deceased": false }, { "name": [ { "lang": "en", "surname": "NING", "givenname": "Li-xin", "namestyle": "western", "prefix": "" }, { "lang": "zh", "surname": "宁", "givenname": "利新", "namestyle": "eastern", "prefix": "" } ], "stringName": [], "aff": [ { "rid": "aff2", "text": "2" }, { "rid": "aff3", "text": "3" } ], "role": [], "deceased": false } ], "aff": [ { "id": "aff1", "intro": [ { "lang": "en", "label": "1", "text": "School of Electronic Engineering and Intelligent Manufacturing, Anqing Normal University, Anqing 246133, China", "data": [ { "name": "text", "data": "School of Electronic Engineering and Intelligent Manufacturing, Anqing Normal University, Anqing 246133, China" } ] }, { "lang": "zh", "label": "1", "text": "安庆师范大学 电子工程与智能制造学院, 安徽 安庆 246133", "data": [ { "name": "text", "data": "安庆师范大学 电子工程与智能制造学院, 安徽 安庆 246133" } ] } ] }, { "id": "aff2", "intro": [ { "lang": "en", "label": "2", "text": "The Key Laboratory of Functional Molecular Solids, Ministry of Education, Anhui Normal University, Wuhu 241000, China", "data": [ { "name": "text", "data": "The Key Laboratory of Functional Molecular Solids, Ministry of Education, Anhui Normal University, Wuhu 241000, China" } ] }, { "lang": "zh", "label": "2", "text": "安徽师范大学 功能分子固体教育部重点实验室, 安徽 芜湖 241000", "data": [ { "name": "text", "data": "安徽师范大学 功能分子固体教育部重点实验室, 安徽 芜湖 241000" } ] } ] }, { "id": "aff3", "intro": [ { "lang": "en", "label": "3", "text": "Anhui Key Laboratory of Optoelectric Materials Science and Technology, Anhui Normal University, Wuhu 241000, China", "data": [ { "name": "text", "data": "Anhui Key Laboratory of Optoelectric Materials Science and Technology, Anhui Normal University, Wuhu 241000, China" } ] }, { "lang": "zh", "label": "3", "text": "安徽师范大学 光电材料科学与技术安徽省重点实验室, 安徽 芜湖 241000", "data": [ { "name": "text", "data": "安徽师范大学 光电材料科学与技术安徽省重点实验室, 安徽 芜湖 241000" } ] } ] }, { "id": "aff4", "intro": [ { "lang": "en", "label": "4", "text": "Department of Physics, Zhejiang Normal University, Jinhua 321004, China", "data": [ { "name": "text", "data": "Department of Physics, Zhejiang Normal University, Jinhua 321004, China" } ] }, { "lang": "zh", "label": "4", "text": "浙江师范大学 物理系, 浙江 金华 321004", "data": [ { "name": "text", "data": "浙江师范大学 物理系, 浙江 金华 321004" } ] } ] } ] }, "abstracts": [ { "lang": "en", "data": [ { "name": "p", "data": [ { "name": "text", "data": "The formation energies and thermodynamic/optical transition energy levels of native defects, defect complexes and lanthanide ions in the Sr" }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "MgSi" }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "O" }, { "name": "sub", "data": [ { "name": "text", "data": "7" } ] }, { "name": "text", "data": " (SMSO) are calculated from hybrid density functional theory(DFT) with the standard PBE0 functional in order to study their contributions to the thermoluminescence (TL) and long-lasting luminescence (LLL) of the material SMSO:Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": ", Dy" }, { "name": "sup", "data": [ { "name": "text", "data": "3+" } ] }, { "name": "text", "data": ". The PBE0-calculated formation energies reveal that the defects/complex V" }, { "name": "sub", "data": [ { "name": "text", "data": "O" } ] }, { "name": "text", "data": ", Sr" }, { "name": "sub", "data": [ { "name": "text", "data": "Mg" } ] }, { "name": "text", "data": ", Mg" }, { "name": "sub", "data": [ { "name": "text", "data": "Sr" } ] }, { "name": "text", "data": " and Sr" }, { "name": "sub", "data": [ { "name": "text", "data": "Mg" } ] }, { "name": "text", "data": "-Mg" }, { "name": "sub", "data": [ { "name": "text", "data": "Sr" } ] }, { "name": "text", "data": " are relatively easily generated in the SMSO samples prepared under reducing atmospheres. The thermodynamic and optical transition energy levels of the easily generated defects/complex above and the lanthanide ions in the host are derived from the PBE0-calculated band gap (of 7.18 eV) and formation energies. Based on their comparison with the experimental results of trap depths of the SMSO:Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": ", Dy" }, { "name": "sup", "data": [ { "name": "text", "data": "3+" } ] }, { "name": "text", "data": ", the neutral and singly negatively charged V" }, { "name": "sub", "data": [ { "name": "text", "data": "O" } ] }, { "name": "text", "data": " and Dy" }, { "name": "sup", "data": [ { "name": "text", "data": "3+" } ] }, { "name": "text", "data": " ions (at Sr sites) are supposed to act as the electron traps. The aim of this study is to deeply understand the mechanisms of the TL and LLL in the long afterglow material SMSO:Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": ", Dy" }, { "name": "sup", "data": [ { "name": "text", "data": "3+" } ] }, { "name": "text", "data": " by using first-principles calculations, which can be adopted as the effective supplement of the experiment." } ] } ] }, { "lang": "zh", "data": [ { "name": "p", "data": [ { "name": "text", "data": "利用基于标准PBE0泛函的杂化密度泛函理论计算了Sr" }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "MgSi" }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "O" }, { "name": "sub", "data": [ { "name": "text", "data": "7" } ] }, { "name": "text", "data": "中本征缺陷、缺陷复合对及镧系离子的缺陷形成能、热力学转变能级以及光跃迁能级，以研究它们在Sr" }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "MgSi" }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "O" }, { "name": "sub", "data": [ { "name": "text", "data": "7" } ] }, { "name": "text", "data": "：Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": "，Dy" }, { "name": "sup", "data": [ { "name": "text", "data": "3+" } ] }, { "name": "text", "data": "的热致发光和长余辉发光过程中所起的作用。PBE0计算的形成能结果表明，缺陷V" }, { "name": "sub", "data": [ { "name": "text", "data": "O" } ] }, { "name": "text", "data": "、Sr" }, { "name": "sub", "data": [ { "name": "text", "data": "Mg" } ] }, { "name": "text", "data": "、Mg" }, { "name": "sub", "data": [ { "name": "text", "data": "Sr" } ] }, { "name": "text", "data": "和Sr" }, { "name": "sub", "data": [ { "name": "text", "data": "Mg" } ] }, { "name": "text", "data": "-Mg" }, { "name": "sub", "data": [ { "name": "text", "data": "Sr" } ] }, { "name": "text", "data": "较容易在还原气氛下制备的Sr" }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "MgSi" }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "O" }, { "name": "sub", "data": [ { "name": "text", "data": "7" } ] }, { "name": "text", "data": "材料中生成。基于PBE0计算的基质带隙（7.18 eV）和缺陷形成能，获得了上述较易形成的缺陷与复合对以及镧系离子的热力学转变能级和光跃迁能级。根据理论计算结果与实验所确定的陷阱深度的直接对比，电中性及带一个负电荷的氧空位与Dy" }, { "name": "sup", "data": [ { "name": "text", "data": "3+" } ] }, { "name": "text", "data": "离子可以作为该材料中的电子陷阱，从而有助于其热致发光和长余辉发光。本研究的目的是利用第一性原理研究方法深入理解Sr" }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "MgSi" }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "O" }, { "name": "sub", "data": [ { "name": "text", "data": "7" } ] }, { "name": "text", "data": "：Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": "，Dy" }, { "name": "sup", "data": [ { "name": "text", "data": "3+" } ] }, { "name": "text", "data": "的热致发光和长余辉发光机理，从而作为实验研究手段的一种有效补充。" } ] } ] } ], "keyword": [ { "lang": "en", "data": [ [ { "name": "text", "data": "native defects" } ], [ { "name": "text", "data": "lanthanide ions" } ], [ { "name": "text", "data": "thermodynamic transition energy levels" } ], [ { "name": "text", "data": "long-lasting luminescence" } ], [ { "name": "text", "data": "first-principles" } ] ] }, { "lang": "zh", "data": [ [ { "name": "text", "data": "本征缺陷" } ], [ { "name": "text", "data": "镧系离子" } ], [ { "name": "text", "data": "热力学转变能级" } ], [ { "name": "text", "data": "长余辉发光" } ], [ { "name": "text", "data": "第一性原理" } ] ] } ], "highlights": [], "body": [ { "name": "sec", "data": [ { "name": "sectitle", "data": { "label": [ { "name": "text", "data": "1" } ], "title": [ { "name": "text", "data": "Introduction" } ], "level": "1", "id": "s1" } }, { "name": "p", "data": [ { "name": "text", "data": "The phosphor Sr" }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "MgSi" }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "O" }, { "name": "sub", "data": [ { "name": "text", "data": "7" } ] }, { "name": "text", "data": "(SMSO):Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": ", Dy" }, { "name": "sup", "data": [ { "name": "text", "data": "3+" } ] }, { "name": "text", "data": " is a kind of important long-afterglow material and has many advantages, such as the long afterglow time, high stabilities, non-radiation and so on. Since around 2001" }, { "name": "sup", "data": [ { "name": "text", "data": "[" }, { "name": "xref", "data": { "text": "1", "type": "bibr", "rid": "b1", "data": [ { "name": "text", "data": "1" } ] } }, { "name": "text", "data": "]" } ] }, { "name": "text", "data": ", researchers have extensively studied this phosphor" }, { "name": "sup", "data": [ { "name": "text", "data": "[" }, { "name": "blockXref", "data": { "data": [ { "name": "xref", "data": { "text": "1", "type": "bibr", "rid": "b1", "data": [ { "name": "text", "data": "1" } ] } }, { "name": "text", "data": "-" }, { "name": "xref", "data": { "text": "12", "type": "bibr", "rid": "b12", "data": [ { "name": "text", "data": "12" } ] } } ], "rid": [ "b1", "b2", "b3", "b4", "b5", "b6", "b7", "b8", "b9", "b10", "b11", "b12" ], "text": "1-12", "type": "bibr" } }, { "name": "text", "data": "]" } ] }, { "name": "text", "data": ", in order to determine the luminescent and trap centers, understand mechanisms of the thermoluminescence(TL) and long-lasting luminescence(LLL), and improve its luminescent properties. It is known that the SMSO:Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": ", Dy" }, { "name": "sup", "data": [ { "name": "text", "data": "3+" } ] }, { "name": "text", "data": " exhibits a broadband emission, which is ascribed to the electronic transitions from the excited 4f" }, { "name": "sup", "data": [ { "name": "text", "data": "6" } ] }, { "name": "text", "data": "5d" }, { "name": "sup", "data": [ { "name": "text", "data": "1" } ] }, { "name": "text", "data": " to the 4f" }, { "name": "sup", "data": [ { "name": "text", "data": "7" } ] }, { "name": "text", "data": " states of Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": " ions. Besides, the co-doping of Dy" }, { "name": "sup", "data": [ { "name": "text", "data": "3+" } ] }, { "name": "text", "data": " ions would enhance the emission intensity, but not affect the position of the emission band." } ] }, { "name": "p", "data": [ { "name": "text", "data": "As for the roles of native defects(anion and cation vacancies) and co-doped lanthanide ions (Dy" }, { "name": "sup", "data": [ { "name": "text", "data": "3+" } ] }, { "name": "text", "data": ", La" }, { "name": "sup", "data": [ { "name": "text", "data": "3+" } ] }, { "name": "text", "data": ", Ce" }, { "name": "sup", "data": [ { "name": "text", "data": "3+" } ] }, { "name": "text", "data": ", Er" }, { "name": "sup", "data": [ { "name": "text", "data": "3+" } ] }, { "name": "text", "data": " and so on) in the TL and LLL of the material, not only the experimental measurements" }, { "name": "sup", "data": [ { "name": "text", "data": "[" }, { "name": "blockXref", "data": { "data": [ { "name": "xref", "data": { "text": "1", "type": "bibr", "rid": "b1", "data": [ { "name": "text", "data": "1" } ] } }, { "name": "text", "data": "-" }, { "name": "xref", "data": { "text": "7", "type": "bibr", "rid": "b7", "data": [ { "name": "text", "data": "7" } ] } } ], "rid": [ "b1", "b2", "b3", "b4", "b5", "b6", "b7" ], "text": "1-7", "type": "bibr" } }, { "name": "text", "data": "]" } ] }, { "name": "text", "data": " but also the theoretical calculations" }, { "name": "sup", "data": [ { "name": "text", "data": "[" }, { "name": "blockXref", "data": { "data": [ { "name": "xref", "data": { "text": "8", "type": "bibr", "rid": "b8", "data": [ { "name": "text", "data": "8" } ] } }, { "name": "text", "data": "-" }, { "name": "xref", "data": { "text": "12", "type": "bibr", "rid": "b12", "data": [ { "name": "text", "data": "12" } ] } } ], "rid": [ "b8", "b9", "b10", "b11", "b12" ], "text": "8-12", "type": "bibr" } }, { "name": "text", "data": "]" } ] }, { "name": "text", "data": " (such as the first-principles and empirical methods) are carried out. It is important to note hereby that the previous first-principles studies on the defective and lanthanide-doped SMSO usually identify the levels related to electron and hole traps according to the Kohn-Sham states from the calculations on band structures or the density of states(DOSs). However, these states should not be confused with the optical transition levels between the different charge states of the same defect/dopant" }, { "name": "sup", "data": [ { "name": "text", "data": "[" }, { "name": "xref", "data": { "text": "13", "type": "bibr", "rid": "b13", "data": [ { "name": "text", "data": "13" } ] } }, { "name": "text", "data": "]" } ] }, { "name": "text", "data": ", whose locations in the host band gap correspond to trap depths determined from the experimental TL curves of the long afterglow material." } ] }, { "name": "p", "data": [ { "name": "text", "data": "In the present work, hybrid density functional theory (DFT) calculations on formation energies and transition levels of native defects, defect complexes and lanthanide ions in the SMSO are performed in order to theoretically assign the origins of electron traps in the SMSO:Eu " }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": ", Dy" }, { "name": "sup", "data": [ { "name": "text", "data": "3+" } ] }, { "name": "text", "data": ". The calculated formation energies reveal the relatively easily generated defects, whose thermodynamic and optical transition energy levels are further derived. The energy differences between the conduction band minimum (CBM) and the two types of defect levels above respectively give the energies of zero-phonon lines (ZPLs) and electronic transitions for the processes of the electron exchange between native defects (or lanthanide dopants) and the CBM. It is found from this study that the thermodynamic and optical transition energy levels corresponding to the oxygen vacancies with the negative charge states are very close to the CBM. Thus, the corresponding optical transition energies agree well with the experimental trap depths in the SMSO:Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": ", Dy" }, { "name": "sup", "data": [ { "name": "text", "data": "3+" } ] }, { "name": "text", "data": ". This indicates that the neutral and negatively charged oxygen vacancies are related to the TL and LLL of the SMSO:Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": ", Dy" }, { "name": "sup", "data": [ { "name": "text", "data": "3+" } ] }, { "name": "text", "data": ". Besides, the optical transition level of the Dy" }, { "name": "sup", "data": [ { "name": "text", "data": "3+" } ] }, { "name": "text", "data": " ion at the Sr site is also in a good agreement with the experimental results, confirming that Dy" }, { "name": "sup", "data": [ { "name": "text", "data": "3+" } ] }, { "name": "text", "data": " ions can be as electron trap centers in the material. It is hoped that the calculations presented in this work are applied to identify the trap centers and analyze the contribution of native defects and lanthanide ions to the TL and LLL of the long afterglow material." } ] } ] }, { "name": "sec", "data": [ { "name": "sectitle", "data": { "label": [ { "name": "text", "data": "2" } ], "title": [ { "name": "text", "data": "Calculation" } ], "level": "1", "id": "s2" } }, { "name": "p", "data": [ { "name": "text", "data": "Geometric optimizations and electronic-structure calculations on the perfect, defective and lanthanide-doped SMSO were performed by using the hybrid DFT with the standard PBE0(Perdew-Burke-Ernzerhof-0) functional, whose exchange energy is made up of 25% exact Hartree-Fock exchange energy and 75% PBE exchange energy" }, { "name": "sup", "data": [ { "name": "text", "data": "[" }, { "name": "blockXref", "data": { "data": [ { "name": "xref", "data": { "text": "14", "type": "bibr", "rid": "b14", "data": [ { "name": "text", "data": "14" } ] } }, { "name": "text", "data": "-" }, { "name": "xref", "data": { "text": "15", "type": "bibr", "rid": "b15", "data": [ { "name": "text", "data": "15" } ] } } ], "rid": [ "b14", "b15" ], "text": "14-15", "type": "bibr" } }, { "name": "text", "data": "]" } ] }, { "name": "text", "data": " (as implanted in the " }, { "name": "italic", "data": [ { "name": "text", "data": "VASP" } ] }, { "name": "text", "data": " software" }, { "name": "sup", "data": [ { "name": "text", "data": "[" }, { "name": "blockXref", "data": { "data": [ { "name": "xref", "data": { "text": "16", "type": "bibr", "rid": "b16", "data": [ { "name": "text", "data": "16" } ] } }, { "name": "text", "data": "-" }, { "name": "xref", "data": { "text": "17", "type": "bibr", "rid": "b17", "data": [ { "name": "text", "data": "17" } ] } } ], "rid": [ "b16", "b17" ], "text": "16-17", "type": "bibr" } }, { "name": "text", "data": "]" } ] }, { "name": "text", "data": "). Sr 4s" }, { "name": "sup", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "4p" }, { "name": "sub", "data": [ { "name": "text", "data": "6" } ] }, { "name": "text", "data": "5s" }, { "name": "sup", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": ", Mg 3s" }, { "name": "sup", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": ", Si 3s" }, { "name": "sup", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "3p" }, { "name": "sup", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": ", O 2s" }, { "name": "sup", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "2p" }, { "name": "sup", "data": [ { "name": "text", "data": "4" } ] }, { "name": "text", "data": " and " }, { "name": "italic", "data": [ { "name": "text", "data": "Ln" } ] }, { "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": "4f" }, { "name": "sup", "data": [ { "name": "text", "data": "0-14" } ] }, { "name": "text", "data": "5d" }, { "name": "sup", "data": [ { "name": "text", "data": "0-1" } ] }, { "name": "text", "data": "6s" }, { "name": "sup", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "(" }, { "name": "italic", "data": [ { "name": "text", "data": "Ln" } ] }, { "name": "text", "data": "=La-Lu) electrons were treated as valence electrons, their interactions with cores were described by the projected augmented wave(PAW) method" }, { "name": "sup", "data": [ { "name": "text", "data": "[" }, { "name": "xref", "data": { "text": "18", "type": "bibr", "rid": "b18", "data": [ { "name": "text", "data": "18" } ] } }, { "name": "text", "data": "]" } ] }, { "name": "text", "data": ". Geometry optimizations were performed by using the conjugate gradient technique, and the convergence criteria for total energies and atomic forces were set to be 10" }, { "name": "sup", "data": [ { "name": "text", "data": "-5" } ] }, { "name": "text", "data": " eV and 10" }, { "name": "sup", "data": [ { "name": "text", "data": "-1" } ] }, { "name": "text", "data": " eV/nm, respectively. The one Γ point was used for the sampling of the Brillouin zone in the geometric optimizations of the supercells of the SMSO in consideration of the large cost of hybrid DFT calculations with the PBE0 functional. Formation energies(" }, { "name": "bold", "data": [ { "name": "italic", "data": [ { "name": "text", "data": "Δ" } ] } ] }, { "name": "italic", "data": [ { "name": "text", "data": "E" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "f" } ] }, { "name": "text", "data": ") of the native defects (vacancies and anti-site defects) and complexes in the SMSO are calculated to study their thermodynamic stabilities. The " }, { "name": "bold", "data": [ { "name": "italic", "data": [ { "name": "text", "data": "Δ" } ] } ] }, { "name": "italic", "data": [ { "name": "text", "data": "E" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "f" } ] }, { "name": "text", "data": " of the defect " }, { "name": "italic", "data": [ { "name": "text", "data": "D" } ] }, { "name": "text", "data": " in the SMSO is calculated from PBE0-calculated total energies of 1×1×2 supercells, according to the following equation" }, { "name": "sup", "data": [ { "name": "text", "data": "[" }, { "name": "blockXref", "data": { "data": [ { "name": "xref", "data": { "text": "19", "type": "bibr", "rid": "b19", "data": [ { "name": "text", "data": "19" } ] } }, { "name": "text", "data": "-" }, { "name": "xref", "data": { "text": "20", "type": "bibr", "rid": "b20", "data": [ { "name": "text", "data": "20" } ] } } ], "rid": [ "b19", "b20" ], "text": "19-20", "type": "bibr" } }, { "name": "text", "data": "]" } ] }, { "name": "text", "data": ":" } ] }, { "name": "p", "data": [ { "name": "dispformula", "data": { "label": [ { "name": "text", "data": "1" } ], "data": [ { "name": "text", "data": " " }, { "name": "text", "data": " " }, { "name": "math", "data": { "graphicsData": { "print": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=3015770&type=", "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=3015770&type=small", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=3015770&type=middle" } } } ], "id": "fgxb-41-6-655-E1" } } ] }, { "name": "p", "data": [ { "name": "text", "data": "where " }, { "name": "italic", "data": [ { "name": "text", "data": "D" } ] }, { "name": "text", "data": " is in the charge state of " }, { "name": "italic", "data": [ { "name": "text", "data": "q.E" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "tot" } ] }, { "name": "text", "data": "[" }, { "name": "italic", "data": [ { "name": "text", "data": "D" }, { "name": "sup", "data": [ { "name": "text", "data": "q" } ] } ] }, { "name": "text", "data": "] is the total energy of the defective 1×1×2 supercell containing the" }, { "name": "italic", "data": [ { "name": "text", "data": "D" }, { "name": "sup", "data": [ { "name": "text", "data": "q" } ] } ] }, { "name": "text", "data": ", and " }, { "name": "italic", "data": [ { "name": "text", "data": "E" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "tot" } ] }, { "name": "text", "data": "[perfect] is the total energy of the perfect 1×1×2 supercell which contains 48 atoms." }, { "name": "italic", "data": [ { "name": "text", "data": "n" }, { "name": "sub", "data": [ { "name": "text", "data": "i" } ] } ] }, { "name": "text", "data": " represents the number of the atom " }, { "name": "italic", "data": [ { "name": "text", "data": "i" } ] }, { "name": "text", "data": " which is doped into (" }, { "name": "italic", "data": [ { "name": "text", "data": "n" }, { "name": "sub", "data": [ { "name": "text", "data": "i" } ] } ] }, { "name": "text", "data": ">" }, { "name": "text", "data": "0) or extracted from (" }, { "name": "italic", "data": [ { "name": "text", "data": "n" }, { "name": "sub", "data": [ { "name": "text", "data": "i" } ] } ] }, { "name": "text", "data": " " }, { "name": "text", "data": "<" }, { "name": "text", "data": " 0) the perfect 1×1×2 supercell. " }, { "name": "italic", "data": [ { "name": "text", "data": "n" }, { "name": "sub", "data": [ { "name": "text", "data": "i" } ] } ] }, { "name": "text", "data": " represents the chemical potential of the corresponding atoms. " }, { "name": "italic", "data": [ { "name": "text", "data": "E" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "F" } ] }, { "name": "text", "data": " is the Fermi level and " }, { "name": "italic", "data": [ { "name": "text", "data": "ε" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "VBM" } ] }, { "name": "text", "data": " is the position of the valence band maximum (VBM). The chemical potentials of the Sr(" }, { "name": "italic", "data": [ { "name": "text", "data": "μ" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "Sr" } ] }, { "name": "text", "data": "), Mg(" }, { "name": "italic", "data": [ { "name": "text", "data": "μ" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "Mg" } ] }, { "name": "text", "data": "), Si(" }, { "name": "italic", "data": [ { "name": "text", "data": "μ" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "Si" } ] }, { "name": "text", "data": ") and " }, { "name": "italic", "data": [ { "name": "text", "data": "Ln" } ] }, { "name": "text", "data": "(" }, { "name": "italic", "data": [ { "name": "text", "data": "μ" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "Ln" } ] }, { "name": "text", "data": ") are taken from the PBE0-calculated energies per atom in unit cells of the related bulk materials. The chemical potential of the O atom(" }, { "name": "italic", "data": [ { "name": "text", "data": "μ" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "O" } ] }, { "name": "text", "data": ") is derived from the thermal equilibrium conditions for reducing atmospheres(such as H" }, { "name": "sub", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": "/Ar atmospheres" }, { "name": "sup", "data": [ { "name": "text", "data": "[" }, { "name": "xref", "data": { "text": "2", "type": "bibr", "rid": "b2", "data": [ { "name": "text", "data": "2" } ] } }, { "name": "text", "data": "]" } ] }, { "name": "text", "data": "):" } ] }, { "name": "p", "data": [ { "name": "dispformula", "data": { "label": [ { "name": "text", "data": "2" } ], "data": [ { "name": "text", "data": " " }, { "name": "text", "data": " " }, { "name": "math", "data": { "graphicsData": { "print": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=3015771&type=", "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=3015771&type=small", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=3015771&type=middle" } } } ], "id": "fgxb-41-6-655-E2" } } ] }, { "name": "p", "data": [ { "name": "text", "data": "where " }, { "name": "italic", "data": [ { "name": "text", "data": "μ" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "SMSO" } ] }, { "name": "text", "data": " is the PBE0-calculated total energy of each formula unit of the compound SMSO." } ] }, { "name": "p", "data": [ { "name": "text", "data": "The thermodynamic transition energy level " }, { "name": "italic", "data": [ { "name": "text", "data": "ε" } ] }, { "name": "text", "data": "(" }, { "name": "italic", "data": [ { "name": "text", "data": "q2/q" } ] }, { "name": "text", "data": "1) of the " }, { "name": "italic", "data": [ { "name": "text", "data": "D" } ] }, { "name": "text", "data": " in the SMSO(as shown in " }, { "name": "xref", "data": { "text": "Fig. 1(a)", "type": "fig", "rid": "Figure1", "data": [ { "name": "text", "data": "Fig. 1(a)" } ] } }, { "name": "text", "data": ") is defined as the position of the " }, { "name": "italic", "data": [ { "name": "text", "data": "E" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "F" } ] }, { "name": "text", "data": ", where the formation energies of the " }, { "name": "italic", "data": [ { "name": "text", "data": "D" } ] }, { "name": "text", "data": " in the charge states of " }, { "name": "italic", "data": [ { "name": "text", "data": "q" } ] }, { "name": "text", "data": "1 and " }, { "name": "italic", "data": [ { "name": "text", "data": "q" } ] }, { "name": "text", "data": "2(" }, { "name": "italic", "data": [ { "name": "text", "data": "q" } ] }, { "name": "text", "data": "1 " }, { "name": "text", "data": "<" }, { "name": "text", "data": " " }, { "name": "italic", "data": [ { "name": "text", "data": "q" } ] }, { "name": "text", "data": "2) are equal" }, { 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"data": [ { "name": "text", "data": "E" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "f" } ] }, { "name": "text", "data": "[" }, { "name": "italic", "data": [ { "name": "text", "data": "D" } ] }, { "name": "sup", "data": [ { "name": "italic", "data": [ { "name": "text", "data": "q" } ] }, { "name": "text", "data": "1" } ] }, { "name": "text", "data": ", " }, { "name": "italic", "data": [ { "name": "text", "data": "E" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "F" } ] }, { "name": "text", "data": "=0] and" }, { "name": "bold", "data": [ { "name": "italic", "data": [ { "name": "text", "data": "Δ" } ] } ] }, { "name": "italic", "data": [ { "name": "text", "data": "E" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "f" } ] }, { "name": "text", "data": "[" }, { "name": "italic", "data": [ { "name": "text", "data": "D" } ] }, { "name": "sup", "data": [ { "name": "italic", "data": [ { "name": "text", "data": "q" } ] } ] }, { "name": "sup", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": ", " }, { "name": "italic", "data": [ { "name": "text", "data": "E" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "F" } ] }, { "name": "text", "data": "=0] are the PBE0-calculated" }, { "name": "bold", "data": [ { "name": "italic", "data": [ { "name": "text", "data": "Δ" } ] } ] }, { "name": "italic", "data": [ { "name": "text", "data": "E" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "f" } ] }, { "name": "text", "data": " of the " }, { "name": "italic", "data": [ { "name": "text", "data": "D" }, { "name": "sup", "data": [ { "name": "italic", "data": [ { "name": "text", "data": "q" } ] } ] } ] }, { "name": "sup", "data": [ { "name": "text", "data": "1" } ] }, { "name": "text", "data": " and " }, { "name": "italic", "data": [ { "name": "text", "data": "D" } ] }, { "name": "sup", "data": [ { "name": "italic", "data": [ { "name": "text", "data": "q" } ] } ] }, { "name": "sup", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": ", respectively, when the " }, { "name": "italic", "data": [ { "name": "text", "data": "E" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "F" } ] }, { "name": "text", "data": " is at the VBM. In the equation (3), the adopted supercells containing the " }, { "name": "italic", "data": [ { "name": "text", "data": "D" }, { "name": "sup", "data": [ { "name": "italic", "data": [ { "name": "text", "data": "q" } ] } ] } ] }, { "name": "sup", "data": [ { "name": "text", "data": "1" } ] }, { "name": "text", "data": " and " }, { "name": "italic", "data": [ { "name": "text", "data": "D" } ] }, { "name": "sup", "data": [ { "name": "italic", "data": [ { "name": "text", "data": "q" } ] } ] }, { "name": "sup", "data": [ { "name": "text", "data": "2" } ] }, { "name": "text", "data": " are in their respective equilibrium configurations. The optical transition energy level " }, { "name": "italic", "data": [ { "name": "text", "data": "ε" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "opt" } ] }, { "name": "text", "data": "(" }, { "name": "italic", "data": [ { "name": "text", "data": "q" } ] }, { "name": "text", "data": "2/" }, { "name": "italic", "data": [ { "name": "text", "data": "q" } ] }, { "name": "text", "data": "1) of the " }, { "name": "italic", "data": [ { "name": "text", "data": "D" } ] }, { "name": "text", "data": " in the SMSO is defined similarly, except for that the configuration of the final state is the same as the counterpart of the initial state(as shown in " }, { "name": "xref", "data": { "text": "Fig. 1(b)", "type": "fig", "rid": "Figure1", "data": [ { "name": "text", "data": "Fig. 1(b)" } ] } }, { "name": "text", "data": "). The processes of the electron exchange between the defect/dopant and the conduction band(CB) are studied according to the locations of the levels " }, { "name": "italic", "data": [ { "name": "text", "data": "ε" } ] }, { "name": "text", "data": "(" }, { "name": "italic", "data": [ { "name": "text", "data": "q" } ] }, { "name": "text", "data": "2/" }, { "name": "italic", "data": [ { "name": "text", "data": "q" } ] }, { "name": "text", "data": "1) and " }, { "name": "italic", "data": [ { "name": "text", "data": "ε" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "opt" } ] }, { "name": "text", "data": "(" }, { "name": "italic", "data": [ { "name": "text", "data": "q" } ] }, { "name": "text", "data": "2/" }, { "name": "italic", "data": [ { "name": "text", "data": "q" } ] }, { "name": "text", "data": "1) of the " }, { "name": "italic", "data": [ { "name": "text", "data": "D" } ] }, { "name": "text", "data": " in the band gap of the host. It is seen that the energy of the ZPL(" }, { "name": "italic", "data": [ { "name": "text", "data": "E" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "zpl" } ] }, { "name": "text", "data": ") for the above process equals to the energy difference between the CBM and the level " }, { "name": "italic", "data": [ { "name": "text", "data": "ε" } ] }, { "name": "text", "data": "(" }, { "name": "italic", "data": [ { "name": "text", "data": "q" } ] }, { "name": "text", "data": "2/" }, { "name": "italic", "data": [ { "name": "text", "data": "q" } ] }, { "name": "text", "data": "1). Similarly, the energy(" }, { "name": "italic", "data": [ { "name": "text", "data": "E" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "abs" } ] }, { "name": "text", "data": ") of the absorption process corresponds to the energy difference between the CBM and the level " }, { "name": "italic", "data": [ { "name": "text", "data": "ε" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "opt" } ] }, { "name": "text", "data": "(" }, { "name": "italic", "data": [ { "name": "text", "data": "q" } ] }, { "name": "text", "data": "2/" }, { "name": "italic", "data": [ { "name": "text", "data": "q" } ] }, { "name": "text", "data": "1)." } ] }, { "name": "fig", "data": { "id": "Figure1", "caption": [ { "lang": "en", "label": [ { "name": "text", "data": "Fig 1" } ], "title": [ { "name": "text", "data": "(a) Schematic representations for the absorption and emission processes associated with the electron exchange between the defect level of the " }, { "name": "italic", "data": [ { "name": "text", "data": "D" } ] }, { "name": "text", "data": " and the CB. (b)Configuration-coordinate descriptions for the optical transition processes \"1\" and \"2\"." } ] } ], "subcaption": [], "note": [], "graphics": [ { "print": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=3015773&type=", "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=3015773&type=small", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=3015773&type=middle" } ] } } ] }, { "name": "sec", "data": [ { "name": "sectitle", "data": { "label": [ { "name": "text", "data": "3" } ], "title": [ { "name": "text", "data": "Results and Discussion" } ], "level": "1", "id": "s3" } }, { "name": "p", "data": [ { "name": "text", "data": "The SMSO crystallizes in the tetragonal system and belongs to the " }, { "name": "italic", "data": [ { "name": "text", "data": "P" } ] }, { "name": "overline", "data": [ { "name": "text", "data": "4" } ] }, { "name": "text", "data": "2" }, { "name": "sub", "data": [ { "name": "text", "data": "1" } ] }, { "name": "text", "data": "m space group(No.113), as shown in " }, { "name": "xref", "data": { "text": "Fig. 2", "type": "fig", "rid": "Figure2", "data": [ { "name": "text", "data": "Fig. 2" } ] } }, { "name": "text", "data": ". The lattice parameters obtained from DFT geometric optimizations with the standard PBE0 hybrid functional are listed in " }, { "name": "xref", "data": { "text": "Tab. 1", "type": "table", "rid": "Table1", "data": [ { "name": "text", "data": "Tab. 1" } ] } }, { "name": "text", "data": ", along with the experimental values" }, { "name": "sup", "data": [ { "name": "text", "data": "[" }, { "name": "xref", "data": { "text": "21", "type": "bibr", "rid": "b21", "data": [ { "name": "text", "data": "21" } ] } }, { "name": "text", "data": "]" } ] }, { "name": "text", "data": ". The two sets of values are quite consistent, with relative deviations of less than 0.1%, indicating that the superiority of the PBE0 functional. There are one type of Sr, Mg and Si sites as well as three types of O (labeled as O(1), O(2) and O(3), respectively) sites in the SMSO. The coordination number (CN) of the Sr is eight. The averaged bond length of the Sr—O from the experiment and calculation is 0.267 3 nm and 0.266 8 nm, respectively. Both the Mg and Si are coordinated by four O. The averaged bond length of Mg—O and Si—O from the experiment is 0.189 1 nm and 0.165 5 nm, respectively, with their optimized values of 0.193 8 nm and 0.163 0 nm, respectively. The ionic radii of eight-coordinated Sr" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": " and four-coordinated Mg" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": " are 0.126 0 nm and 0.057 0 nm, respectively" }, { "name": "sup", "data": [ { "name": "text", "data": "[" }, { "name": "xref", "data": { "text": "22", "type": "bibr", "rid": "b22", "data": [ { "name": "text", "data": "22" } ] } }, { "name": "text", "data": "]" } ] }, { "name": "text", "data": ". The ionic radii of the eight-coordinated " }, { "name": "italic", "data": [ { "name": "text", "data": "Ln" } ] }, { "name": "sup", "data": [ { "name": "text", "data": "3+" } ] }, { "name": "text", "data": " ions (" }, { "name": "italic", "data": [ { "name": "text", "data": "Ln" } ] }, { "name": "text", "data": "=La-Lu) are ranging from 0.116 nm to 0.097 7 nm. Besides, the ionic radius of the eight-coordinated Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": " ion is 0.125 nm. In con-sideration of the CN and ionic radii of host cations, lanthanide ions are placed at Sr" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": " sites when their thermodynamic and optical transition energy levels are calculated in order to assign the origins of electron traps in the SMSO." } ] }, { "name": "fig", "data": { "id": "Figure2", "caption": [ { "lang": "en", "label": [ { "name": "text", "data": "Fig 2" } ], "title": [ { "name": "text", "data": "Schematic diagrams of the unit cell of the SMSO and the local structure around the Sr site" } ] } ], "subcaption": [], "note": [], "graphics": [ { "print": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=3015774&type=", "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=3015774&type=small", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=3015774&type=middle" } ] } }, { "name": "table", "data": { "id": "Table1", "caption": [ { "lang": "en", "label": [ { "name": "text", "data": "Table 1" } ], "title": [ { "name": "text", "data": "PBE0-optimized and experimental lattice parameters of the SMSO" } ] } ], "note": [], "table": [ { "head": [ [ { "align": "center", "style": "class:table_top_border", "data": [ { "name": "text", "data": "Methods" } ] }, { "align": "center", "style": "class:table_top_border", "data": [ { "name": "italic", "data": [ { "name": "text", "data": "a" } ] }, { "name": "text", "data": "/nm" } ] }, { "align": "center", "style": "class:table_top_border", "data": [ { "name": "italic", "data": [ { "name": "text", "data": "b" } ] }, { "name": "text", "data": "/nm" } ] }, { "align": "center", "style": "class:table_top_border", "data": [ { "name": "italic", "data": [ { "name": "text", "data": "c" } ] }, { "name": "text", "data": "/nm" } ] }, { "align": "center", "style": "class:table_top_border", "data": [ { "name": "italic", "data": [ { "name": "text", "data": "α" } ] }, { "name": "text", "data": "=" }, { "name": "italic", "data": [ { "name": "text", "data": "β" } ] }, { "name": "text", "data": "=" }, { "name": "italic", "data": [ { "name": "text", "data": "γ/" } ] }, { "name": "text", "data": "(°)" } ] } ] ], "body": [ [ { "align": "center", "style": "class:table_top_border2", "data": [ { "name": "text", "data": "Calc." } ] }, { "align": "center", "style": "class:table_top_border2", "data": [ { "name": "text", "data": "0.802 0" } ] }, { "align": "center", "style": "class:table_top_border2", "data": [ { "name": "text", "data": "0.802 0" } ] }, { "align": "center", "style": "class:table_top_border2", "data": [ { "name": "text", "data": "0.516 1" } ] }, { "align": "center", "style": "class:table_top_border2", "data": [ { "name": "text", "data": "90.00" } ] } ], [ { "align": "center", "style": "class:table_bottom_border", "data": [ { "name": "text", "data": "Exptl." }, { "name": "sup", "data": [ { "name": "text", "data": "[" }, { "name": "xref", "data": { "text": "21", "type": "bibr", "rid": "b21", "data": [ { "name": "text", "data": "21" } ] } }, { "name": "text", "data": "]" } ] } ] }, { "align": "center", "style": "class:table_bottom_border", "data": [ { "name": "text", "data": "0.801 1" } ] }, { "align": "center", "style": "class:table_bottom_border", "data": [ { "name": "text", "data": "0.801 1" } ] }, { "align": "center", "style": "class:table_bottom_border", "data": [ { "name": "text", "data": "0.516 3" } ] }, { "align": "center", "style": "class:table_bottom_border", "data": [ { "name": "text", "data": "90.00" } ] } ] ], "foot": [] } ] } }, { "name": "p", "data": [ { "name": "text", "data": "The PBE0-calculated formation energies " }, { "name": "bold", "data": [ { "name": "italic", "data": [ { "name": "text", "data": "Δ" } ] } ] }, { "name": "italic", "data": [ { "name": "text", "data": "E" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "f" } ] }, { "name": "text", "data": " of native defects and defect complexes in the SMSO are listed in " }, { "name": "xref", "data": { "text": "Tab. 2", "type": "table", "rid": "Table2", "data": [ { "name": "text", "data": "Tab. 2" } ] } }, { "name": "text", "data": ". The " }, { "name": "bold", "data": [ { "name": "italic", "data": [ { "name": "text", "data": "Δ" } ] } ] }, { "name": "italic", "data": [ { "name": "text", "data": "E" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "f" } ] }, { "name": "text", "data": " of the vacancies at Sr, Mg and Si sites(V" }, { "name": "sub", "data": [ { "name": "text", "data": "Sr" } ] }, { "name": "text", "data": ", V" }, { "name": "sub", "data": [ { "name": "text", "data": "Mg" } ] }, { "name": "text", "data": " and V" }, { "name": "sub", "data": [ { "name": "text", "data": "Si" } ] }, { "name": "text", "data": ") are larger than 10.0 eV, indicating that they are not easily generated in undoped SMSO samples prepared under reducing atmospheres. One may conclude that they are not responsible to the TL and persistent luminescence of SMSO:Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": ", Dy" }, { "name": "sup", "data": [ { "name": "text", "data": "3+" } ] }, { "name": "text", "data": " phosphors. Three types of oxygen vacancies (V" }, { "name": "sub", "data": [ { "name": "text", "data": "O(1)" } ] }, { "name": "text", "data": ", V" }, { "name": "sub", "data": [ { "name": "text", "data": "O(2)" } ] }, { "name": "text", "data": " and V" }, { "name": "sub", "data": [ { "name": "text", "data": "O(3)" } ] }, { "name": "text", "data": ") are easily generated in the host due to their small values of the " }, { "name": "bold", "data": [ { "name": "italic", "data": [ { "name": "text", "data": "Δ" } ] } ] }, { "name": "italic", "data": [ { "name": "text", "data": "E" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "f" } ] }, { "name": "text", "data": ". Especially, the vacancies prefer to be at O(1) sites with the energy advantages of 31 meV and 231 meV, in comparison with O(2) and O(3) sites, respectively. It should be noted that the " }, { "name": "bold", "data": [ { "name": "italic", "data": [ { "name": "text", "data": "Δ" } ] } ] }, { "name": "italic", "data": [ { "name": "text", "data": "E" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "f" } ] }, { "name": "text", "data": " of the V" }, { "name": "sub", "data": [ { "name": "text", "data": "O" } ] }, { "name": "text", "data": " in the SMSO would increase by 5.533 eV, if the O-rich condition is considered. The " }, { "name": "bold", "data": [ { "name": "italic", "data": [ { "name": "text", "data": "Δ" } ] } ] }, { "name": "italic", "data": [ { "name": "text", "data": "E" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "f" } ] }, { "name": "text", "data": " of both the anti-site defects Sr" }, { "name": "sub", "data": [ { "name": "text", "data": "Mg" } ] }, { "name": "text", "data": " and Mg" }, { "name": "sub", "data": [ { "name": "text", "data": "Sr" } ] }, { "name": "text", "data": " are 1.128 eV and 2.317 eV, respectively, which means that the Sr" }, { "name": "sub", "data": [ { "name": "text", "data": "Mg" } ] }, { "name": "text", "data": " is much more possible in the host in comparison with the Mg" }, { "name": "sub", "data": [ { "name": "text", "data": "Sr" } ] }, { "name": "text", "data": ". Moreover, the " }, { "name": "bold", "data": [ { "name": "italic", "data": [ { "name": "text", "data": "Δ" } ] } ] }, { "name": "italic", "data": [ { "name": "text", "data": "E" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "f" } ] }, { "name": "text", "data": " of defect complexes (V" }, { "name": "sub", "data": [ { "name": "text", "data": "O" } ] }, { "name": "text", "data": "-V" }, { "name": "sub", "data": [ { "name": "text", "data": "Sr" } ] }, { "name": "text", "data": ", V" }, { "name": "sub", "data": [ { "name": "text", "data": "O" } ] }, { "name": "text", "data": "-V" }, { "name": "sub", "data": [ { "name": "text", "data": "Mg" } ] }, { "name": "text", "data": " and Mg" }, { "name": "sub", "data": [ { "name": "text", "data": "Sr" } ] }, { "name": "text", "data": "-Sr" }, { "name": "sub", "data": [ { "name": "text", "data": "Mg" } ] }, { "name": "text", "data": ") are also derived to study their thermodynamic stabilities. The two defects in the complex are placed at the nearest-neighbor sites, in consideration of the mutual attraction of their opposite electrical charges of the anion vacancies (V" }, { "name": "sub", "data": [ { "name": "text", "data": "O" } ] }, { "name": "text", "data": ") and cation vacancies(V" }, { "name": "sub", "data": [ { "name": "text", "data": "Sr" } ] }, { "name": "text", "data": " and V" }, { "name": "sub", "data": [ { "name": "text", "data": "Mg" } ] }, { "name": "text", "data": "). It is found that the " }, { "name": "bold", "data": [ { "name": "italic", "data": [ { "name": "text", "data": "Δ" } ] } ] }, { "name": "italic", "data": [ { "name": "text", "data": "E" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "f" } ] }, { "name": "text", "data": " of the complexes V" }, { "name": "sub", "data": [ { "name": "text", "data": "O" } ] }, { "name": "text", "data": "-V" }, { "name": "sub", "data": [ { "name": "text", "data": "Sr" } ] }, { "name": "text", "data": " and V" }, { "name": "sub", "data": [ { "name": "text", "data": "O" } ] }, { "name": "text", "data": "-V" }, { "name": "sub", "data": [ { "name": "text", "data": "Mg" } ] }, { "name": "text", "data": " for three types of the V" }, { "name": "sub", "data": [ { "name": "text", "data": "O" } ] }, { "name": "text", "data": " are relatively large, further confirming that the V" }, { "name": "sub", "data": [ { "name": "text", "data": "Sr" } ] }, { "name": "text", "data": " and V" }, { "name": "sub", "data": [ { "name": "text", "data": "Mg" } ] }, { "name": "text", "data": " are not easily produced in the host. The " }, { "name": "bold", "data": [ { "name": "italic", "data": [ { "name": "text", "data": "Δ" } ] } ] }, { "name": "italic", "data": [ { "name": "text", "data": "E" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "f" } ] }, { "name": "text", "data": " of the Sr" }, { "name": "sub", "data": [ { "name": "text", "data": "Mg" } ] }, { "name": "text", "data": "-Mg" }, { "name": "sub", "data": [ { "name": "text", "data": "Sr" } ] }, { "name": "text", "data": " is 2.569 eV, indicating that this defect complex is possibly generated in the host. This is reasonable since both the single Mg" }, { "name": "sub", "data": [ { "name": "text", "data": "Sr" } ] }, { "name": "text", "data": " and Sr" }, { "name": "sub", "data": [ { "name": "text", "data": "Mg" } ] }, { "name": "text", "data": " have the relatively low " }, { "name": "bold", "data": [ { "name": "italic", "data": [ { "name": "text", "data": "Δ" } ] } ] }, { "name": "italic", "data": [ { "name": "text", "data": "E" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "f" } ] }, { "name": "text", "data": ". It should be noted that the existence of the easily generated defects in phosphors may be confirmed by various experimental measurements, such as the inductive-coupled plasma atomic-emission spectroscopy(ICP-AES)" }, { "name": "sup", "data": [ { "name": "text", "data": "[" }, { "name": "xref", "data": { "text": "23", "type": "bibr", "rid": "b23", "data": [ { "name": "text", "data": "23" } ] } }, { "name": "text", "data": "]" } ] }, { "name": "text", "data": " and the electron paramagnetic resonance(EPR)" }, { "name": "sup", "data": [ { "name": "text", "data": "[" }, { "name": "xref", "data": { "text": "24", "type": "bibr", "rid": "b24", "data": [ { "name": "text", "data": "24" } ] } }, { "name": "text", "data": "]" } ] }, { "name": "text", "data": "." } ] }, { "name": "table", "data": { "id": "Table2", "caption": [ { "lang": "en", "label": [ { "name": "text", "data": "Table 2" } ], "title": [ { "name": "text", "data": "PBE0-calculated formation energies " }, { "name": "bold", "data": [ { "name": "italic", "data": [ { "name": "text", "data": "Δ" } ] } ] }, { "name": "italic", "data": [ { "name": "text", "data": "E" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "f" } ] }, { "name": "text", "data": " of the single defects and defect complexes(with the neutral charge states)in the SMSO" } ] } ], "note": [], "table": [ { "head": [ [ { "align": "center", "style": "class:table_top_border", "data": [ { "name": "text", "data": "Defects" } ] }, { "align": "center", "style": "class:table_top_border", "data": [ { "name": "bold", "data": [ { "name": "italic", "data": [ { "name": "text", "data": "Δ" } ] } ] }, { "name": "italic", "data": [ { "name": "text", "data": "E" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "f" } ] }, { "name": "text", "data": "/eV" } ] } ] ], "body": [ [ { "align": "center", "style": "class:table_top_border2", "data": [ { "name": "text", "data": "V" }, { "name": "sub", "data": [ { "name": "text", "data": "O(1)" } ] } ] }, { "align": "center", "style": "class:table_top_border2", "data": [ { "name": "text", "data": "0.158" } ] } ], [ { "align": "center", "data": [ { "name": "text", "data": "V" }, { "name": "sub", "data": [ { "name": "text", "data": "O(2)" } ] } ] }, { "align": "center", "data": [ { "name": "text", "data": "0.189" } ] } ], [ { "align": "center", "data": [ { "name": "text", "data": "V" }, { "name": "sub", "data": [ { "name": "text", "data": "O(3)" } ] } ] }, { "align": "center", "data": [ { "name": "text", "data": "0.389" } ] } ], [ { "align": "center", "data": [ { "name": "text", "data": "V" }, { "name": "sub", "data": [ { "name": "text", "data": "Sr" } ] } ] }, { "align": "center", "data": [ { "name": "text", "data": "11.274" } ] } ], [ { "align": "center", "data": [ { "name": "text", "data": "V" }, { "name": "sub", "data": [ { "name": "text", "data": "Mg" } ] } ] }, { "align": "center", "data": [ { "name": "text", "data": "10.845" } ] } ], [ { "align": "center", "data": [ { "name": "text", "data": "V" }, { "name": "sub", "data": [ { "name": "text", "data": "Si" } ] } ] }, { "align": "center", "data": [ { "name": "text", "data": "15.317" } ] } ], [ { "align": "center", "data": [ { "name": "text", "data": "Sr" }, { "name": "sub", "data": [ { "name": "text", "data": "Mg" } ] } ] }, { "align": "center", "data": [ { "name": "text", "data": "1.128" } ] } ], [ { "align": "center", "data": [ { "name": "text", "data": "Mg" }, { "name": "sub", "data": [ { "name": "text", "data": "Sr" } ] } ] }, { "align": "center", "data": [ { "name": "text", "data": "2.317" } ] } ], [ { "align": "center", "data": [ { "name": "text", "data": "Sr" }, { "name": "sub", "data": [ { "name": "text", "data": "Mg" } ] }, { "name": "text", "data": "-Mg" }, { "name": "sub", "data": [ { "name": "text", "data": "Sr" } ] } ] }, { "align": "center", "data": [ { "name": "text", "data": "2.569" } ] } ], [ { "align": "center", "data": [ { "name": "text", "data": "V" }, { "name": "sub", "data": [ { "name": "text", "data": "O(1)" } ] }, { "name": "text", "data": "-V" }, { "name": "sub", "data": [ { "name": "text", "data": "Sr" } ] } ] }, { "align": "center", "data": [ { "name": "text", "data": "7.596" } ] } ], [ { "align": "center", "data": [ { "name": "text", "data": "V" }, { "name": "sub", "data": [ { "name": "text", "data": "O(2)" } ] }, { "name": "text", "data": "-V" }, { "name": "sub", "data": [ { "name": "text", "data": "Sr" } ] } ] }, { "align": "center", "data": [ { "name": "text", "data": "5.525" } ] } ], [ { "align": "center", "data": [ { "name": "text", "data": "V" }, { "name": "sub", "data": [ { "name": "text", "data": "O(3)" } ] }, { "name": "text", "data": "-V" }, { "name": "sub", "data": [ { "name": "text", "data": "Sr" } ] } ] }, { "align": "center", "data": [ { "name": "text", "data": "6.017" } ] } ], [ { "align": "center", "data": [ { "name": "text", "data": "V" }, { "name": "sub", "data": [ { "name": "text", "data": "O(1)" } ] }, { "name": "text", "data": "-V" }, { "name": "sub", "data": [ { "name": "text", "data": "Mg" } ] } ] }, { "align": "center", "data": [ { "name": "text", "data": "4.098" } ] } ], [ { "align": "center", "data": [ { "name": "text", "data": "V" }, { "name": "sub", "data": [ { "name": "text", "data": "O(2)" } ] }, { "name": "text", "data": "-V" }, { "name": "sub", "data": [ { "name": "text", "data": "Mg" } ] } ] }, { "align": "center", "data": [ { "name": "text", "data": "8.798" } ] } ], [ { "align": "center", "style": "class:table_bottom_border", "data": [ { "name": "text", "data": "V" }, { "name": "sub", "data": [ { "name": "text", "data": "O(3)" } ] }, { "name": "text", "data": "-V" }, { "name": "sub", "data": [ { "name": "text", "data": "Mg" } ] } ] }, { "align": "center", "style": "class:table_bottom_border", "data": [ { "name": "text", "data": "4.096" } ] } ] ], "foot": [] } ] } }, { "name": "p", "data": [ { "name": "text", "data": "The PBE0-calculated pattern of the total and orbital DOSs for the perfect 1×1×2 supercell of the SMSO is illustrated in " }, { "name": "xref", "data": { "text": "Fig. 3", "type": "fig", "rid": "Figure3", "data": [ { "name": "text", "data": "Fig. 3" } ] } }, { "name": "text", "data": ". It is found that the top of the valence band (VB) is mainly composed of O-2p states, while the bottom of the CB is predominantly constituted by Sr-3d states with the mixture of O-2p states. The band gap of the SMSO calculated from the standard PBE0 hybrid functional is 7.18 eV, much larger than the calculated one(4.69 eV)" }, { "name": "sup", "data": [ { "name": "text", "data": "[" }, { "name": "xref", "data": { "text": "9", "type": "bibr", "rid": "b9", "data": [ { "name": "text", "data": "9" } ] } }, { "name": "text", "data": "]" } ] }, { "name": "text", "data": " from the local density approximation (LDA)" }, { "name": "sup", "data": [ { "name": "text", "data": "[" }, { "name": "xref", "data": { "text": "25", "type": "bibr", "rid": "b25", "data": [ { "name": "text", "data": "25" } ] } }, { "name": "text", "data": "]" } ] }, { "name": "text", "data": ". According to Hölsä" }, { "name": "italic", "data": [ { "name": "text", "data": "et al" } ] }, { "name": "text", "data": "." }, { "name": "sup", "data": [ { "name": "text", "data": "[" }, { "name": "xref", "data": { "text": "11", "type": "bibr", "rid": "b11", "data": [ { "name": "text", "data": "11" } ] } }, { "name": "text", "data": "]" } ] }, { "name": "text", "data": ", the band gap of the SMSO is estimated to be 7.1 eV from the measured synchrotron radiation excitation spectrum of the Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": "-doped SMSO, which shows a noteworthy increase of the intensity at 175 nm because of the host absorption. The PBE0-calculated value of the band gap is thus in an excellent agreement with the experimentally determined one. It confirms that hybrid DFT calculations with the standard PBE0 functional can efficiently improve the situation of the severe underestimation of the band gaps for the LDA" }, { "name": "sup", "data": [ { "name": "text", "data": "[" }, { "name": "xref", "data": { "text": "25", "type": "bibr", "rid": "b25", "data": [ { "name": "text", "data": "25" } ] } }, { "name": "text", "data": "]" } ] }, { "name": "text", "data": " and generalized gradient approximation(GGA)" }, { "name": "sup", "data": [ { "name": "text", "data": "[" }, { "name": "xref", "data": { "text": "15", "type": "bibr", "rid": "b15", "data": [ { "name": "text", "data": "15" } ] } }, { "name": "text", "data": "]" } ] }, { "name": "text", "data": " methods. It is noted that an accurate value of the band gap would be crucial for the calculations on the locations of thermodynamic and optical transition energy levels of the defect/dopant in the energy band of the host, further affecting the theoretical assignment of the origins of the shallow and deep electron traps of long afterglow materials." } ] }, { "name": "fig", "data": { "id": "Figure3", "caption": [ { "lang": "en", "label": [ { "name": "text", "data": "Fig 3" } ], "title": [ { "name": "text", "data": "PBE0-calculated total and orbital-projected DOSs for the 1×1×2 supercell of the SMSO. The 4×4×3 " }, { "name": "italic", "data": [ { "name": "text", "data": "k" } ] }, { "name": "text", "data": "-point was adopted for the sampling of Brillouin zone in the calculations of the DOSs." } ] } ], "subcaption": [], "note": [], "graphics": [ { "print": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=3015775&type=", "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=3015775&type=small", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=3015775&type=middle" } ] } }, { "name": "p", "data": [ { "name": "text", "data": "The PBE0-calculated defect formation energies " }, { "name": "bold", "data": [ { "name": "italic", "data": [ { "name": "text", "data": "Δ" } ] } ] }, { "name": "italic", "data": [ { "name": "text", "data": "E" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "f" } ] }, { "name": "text", "data": " as a function of the " }, { "name": "italic", "data": [ { "name": "text", "data": "E" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "F" } ] }, { "name": "text", "data": " for the neutral and charged V" }, { "name": "sub", "data": [ { "name": "text", "data": "O(1)" } ] }, { "name": "text", "data": ", V" }, { "name": "sub", "data": [ { "name": "text", "data": "O(2)" } ] }, { "name": "text", "data": ", V" }, { "name": "sub", "data": [ { "name": "text", "data": "O(3)" } ] }, { "name": "text", "data": ", Sr" }, { "name": "sub", "data": [ { "name": "text", "data": "Mg" } ] }, { "name": "text", "data": ", Mg" }, { "name": "sub", "data": [ { "name": "text", "data": "Sr" } ] }, { "name": "text", "data": " and Sr" }, { "name": "sub", "data": [ { "name": "text", "data": "Mg" } ] }, { "name": "text", "data": "-Mg" }, { "name": "sub", "data": [ { "name": "text", "data": "Sr" } ] }, { "name": "text", "data": " are illustrated in " }, { "name": "xref", "data": { "text": "Fig. 4", "type": "fig", "rid": "Figure4", "data": [ { "name": "text", "data": "Fig. 4" } ] } }, { "name": "text", "data": ". The defects shown in the figure are relatively easily produced in the SMSO prepared under reducing atmospheres. The location of the " }, { "name": "italic", "data": [ { "name": "text", "data": "E" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "F" } ] }, { "name": "text", "data": " in the band gap of the host corresponds to the synthesis conditions of samples" }, { "name": "sup", "data": [ { "name": "text", "data": "[" }, { "name": "xref", "data": { "text": "26", "type": "bibr", "rid": "b26", "data": [ { "name": "text", "data": "26" } ] } }, { "name": "text", "data": "]" } ] }, { "name": "text", "data": ". The " }, { "name": "italic", "data": [ { "name": "text", "data": "E" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "F" } ] }, { "name": "text", "data": " would be in the upper and lower part of the band gap for reducing and oxidizing atmospheres, respectively. It is in the intermediate region of the band gap when a neutral atmosphere is adopted for the synthesis of samples. In general, the doubly positively charged and neutral V" }, { "name": "sub", "data": [ { "name": "text", "data": "O" } ] }, { "name": "text", "data": " in the SMSO is the most stable when the " }, { "name": "italic", "data": [ { "name": "text", "data": "E" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "F" } ] }, { "name": "text", "data": " is in the lower and upper part of the band gap, respectively. The doubly negative charge states become the most stable for the V " }, { "name": "sub", "data": [ { "name": "text", "data": "O" } ] }, { "name": "text", "data": ", when the " }, { "name": "italic", "data": [ { "name": "text", "data": "E" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "F" } ] }, { "name": "text", "data": " is close to the CBM. To take the V" }, { "name": "sub", "data": [ { "name": "text", "data": "O(1)" } ] }, { "name": "text", "data": " as an example, the 2+ charge state is preferred when the " }, { "name": "italic", "data": [ { "name": "text", "data": "E" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "F" } ] }, { "name": "text", "data": " is below 2.657 eV, while the neutral charge state is the most stable when the " }, { "name": "italic", "data": [ { "name": "text", "data": "E" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "F" } ] }, { "name": "text", "data": " is in a large region of the band gap(between 2.657 and 6.606 eV above the VBM). Above 6.606 eV, the 2- charge state is the most stable for the V" }, { "name": "sub", "data": [ { "name": "text", "data": "O(1)" } ] }, { "name": "text", "data": ". The figure also reveals the high similarity between the variation trends of the most stable charge states of the Sr" }, { "name": "sub", "data": [ { "name": "text", "data": "Mg" } ] }, { "name": "text", "data": ", Mg" }, { "name": "sub", "data": [ { "name": "text", "data": "Sr" } ] }, { "name": "text", "data": " and their complex Sr" }, { "name": "sub", "data": [ { "name": "text", "data": "Mg" } ] }, { "name": "text", "data": "-Mg" }, { "name": "sub", "data": [ { "name": "text", "data": "Sr" } ] }, { "name": "text", "data": " with respect to the " }, { "name": "italic", "data": [ { "name": "text", "data": "E" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "F" } ] }, { "name": "text", "data": ". In the most region of the band gap, their neutral charge states are the most stable in energies. This is consistent with the expectation, considering the same valent states of Sr" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": " and Mg" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": " ions." } ] }, { "name": "fig", "data": { "id": "Figure4", "caption": [ { "lang": "en", "label": [ { "name": "text", "data": "Fig 4" } ], "title": [ { "name": "text", "data": "PBE0-calculated defect formation energies" }, { "name": "bold", "data": [ { "name": "italic", "data": [ { "name": "text", "data": "Δ" } ] } ] }, { "name": "italic", "data": [ { "name": "text", "data": "E" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "f" } ] }, { "name": "text", "data": " as a function of the Fermi level " }, { "name": "italic", "data": [ { "name": "text", "data": "E" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "F" } ] }, { "name": "text", "data": " for the neutral and charged V" }, { "name": "sub", "data": [ { "name": "text", "data": "O(1)" } ] }, { "name": "text", "data": ", V" }, { "name": "sub", "data": [ { "name": "text", "data": "O(2)" } ] }, { "name": "text", "data": ", V" }, { "name": "sub", "data": [ { "name": "text", "data": "O(3)" } ] }, { "name": "text", "data": ", Sr" }, { "name": "sub", "data": [ { "name": "text", "data": "Mg" } ] }, { "name": "text", "data": ", Mg" }, { "name": "sub", "data": [ { "name": "text", "data": "Sr" } ] }, { "name": "text", "data": " and Sr" }, { "name": "sub", "data": [ { "name": "text", "data": "Mg" } ] }, { "name": "text", "data": "-Mg" }, { "name": "sub", "data": [ { "name": "text", "data": "Sr" } ] }, { "name": "text", "data": " in the SMSO." } ] } ], "subcaption": [], "note": [], "graphics": [ { "print": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=3015777&type=", "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=3015777&type=small", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=3015777&type=middle" } ] } }, { "name": "p", "data": [ { "name": "text", "data": "The intersection between the two lines corresponding to the formation energies " }, { "name": "bold", "data": [ { "name": "italic", "data": [ { "name": "text", "data": "Δ" } ] } ] }, { "name": "italic", "data": [ { "name": "text", "data": "E" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "f" } ] }, { "name": "text", "data": " of the defect with the charge states " }, { "name": "italic", "data": [ { "name": "text", "data": "q" } ] }, { "name": "text", "data": "1 and " }, { "name": "italic", "data": [ { "name": "text", "data": "q" } ] }, { "name": "text", "data": "2(as shown in " }, { "name": "xref", "data": { "text": "Fig. 4", "type": "fig", "rid": "Figure4", "data": [ { "name": "text", "data": "Fig. 4" } ] } }, { "name": "text", "data": ") gives the location of its thermodynamic transition energy level " }, { "name": "italic", "data": [ { "name": "text", "data": "ε" } ] }, { "name": "text", "data": "(" }, { "name": "italic", "data": [ { "name": "text", "data": "q" } ] }, { "name": "text", "data": "2/" }, { "name": "italic", "data": [ { "name": "text", "data": "q" } ] }, { "name": "text", "data": "1) in the band gap, which is also demonstrated in " }, { "name": "xref", "data": { "text": "Fig. 5", "type": "fig", "rid": "Figure5", "data": [ { "name": "text", "data": "Fig. 5" } ] } }, { "name": "text", "data": ". The charge state " }, { "name": "italic", "data": [ { "name": "text", "data": "q" } ] }, { "name": "text", "data": "2 is much more stable for the defect/dopant when the " }, { "name": "italic", "data": [ { "name": "text", "data": "E" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "F" } ] }, { "name": "text", "data": " is below its level " }, { "name": "italic", "data": [ { "name": "text", "data": "ε" } ] }, { "name": "text", "data": "(" }, { "name": "italic", "data": [ { "name": "text", "data": "q" } ] }, { "name": "text", "data": "2/" }, { "name": "italic", "data": [ { "name": "text", "data": "q" } ] }, { "name": "text", "data": "1), while the charge state " }, { "name": "italic", "data": [ { "name": "text", "data": "q" } ] }, { "name": "text", "data": "1 is preferred when the " }, { "name": "italic", "data": [ { "name": "text", "data": "E" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "F" } ] }, { "name": "text", "data": " is above the level " }, { "name": "italic", "data": [ { "name": "text", "data": "ε" } ] }, { "name": "text", "data": "(" }, { "name": "italic", "data": [ { "name": "text", "data": "q" } ] }, { "name": "text", "data": "2/" }, { "name": "italic", "data": [ { "name": "text", "data": "q" } ] }, { "name": "text", "data": "1). It is found from the calculated levels " }, { "name": "italic", "data": [ { "name": "text", "data": "ε" } ] }, { "name": "text", "data": "(" }, { "name": "italic", "data": [ { "name": "text", "data": "q" } ] }, { "name": "text", "data": "2/" }, { "name": "italic", "data": [ { "name": "text", "data": "q" } ] }, { "name": "text", "data": "1) that the V" }, { "name": "sub", "data": [ { "name": "text", "data": "O" } ] }, { "name": "text", "data": " with neutral and singly negative charge states in the SMSO may act as electron traps and be responsible to the TL and LLL. The neutral oxygen vacancies V" }, { "name": "sub", "data": [ { "name": "text", "data": "O" } ] }, { "name": "text", "data": " are supposed to be stable in the SMSO prepared under reducing atmospheres, as described above. They can capture the electrons released by Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": " ions when the 4f→5d excitations are carried out, and consequently become negatively charged.After losing an electron(" }, { "name": "italic", "data": [ { "name": "text", "data": "i.e" } ] }, { "name": "text", "data": "., obtaining a hole \"" }, { "name": "italic", "data": [ { "name": "text", "data": "h" } ] }, { "name": "text", "data": "\"), the Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": " ion turns into the state \"Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": "+" }, { "name": "italic", "data": [ { "name": "text", "data": "h" } ] }, { "name": "text", "data": "\". The negative charge states of the V" }, { "name": "sub", "data": [ { "name": "text", "data": "O" } ] }, { "name": "text", "data": " are generally metastable except for the situation of the" }, { "name": "italic", "data": [ { "name": "text", "data": "E" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "F" } ] }, { "name": "text", "data": " being extremely close to the CBM. The usual thermal activation would promote the electrons of the negatively charged V" }, { "name": "sub", "data": [ { "name": "text", "data": "O" } ] }, { "name": "text", "data": " back to the CB. These free electrons can transfer back to the \"Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": "+" }, { "name": "italic", "data": [ { "name": "text", "data": "h" } ] }, { "name": "text", "data": "\", generating the 5d→ 4f emissions. The optical transition energies " }, { "name": "italic", "data": [ { "name": "text", "data": "E" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "abs" } ] }, { "name": "text", "data": " related to the absorption processes of the electrons from the negatively charged V" }, { "name": "sub", "data": [ { "name": "text", "data": "O" } ] }, { "name": "text", "data": " (V" }, { "name": "sub", "data": [ { "name": "text", "data": "O" } ] }, { "name": "sup", "data": [ { "name": "text", "data": "1-" } ] }, { "name": "text", "data": " and V" }, { "name": "sub", "data": [ { "name": "text", "data": "O" } ] }, { "name": "sup", "data": [ { "name": "text", "data": "2-" } ] }, { "name": "text", "data": ") to the CBM are calculated and listed in " }, { "name": "xref", "data": { "text": "Tab. 3", "type": "table", "rid": "Table3", "data": [ { "name": "text", "data": "Tab. 3" } ] } }, { "name": "text", "data": ". The " }, { "name": "italic", "data": [ { "name": "text", "data": "E" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "abs" } ] }, { "name": "text", "data": " corresponding to the transformations of the charge states 1-→ 0, 2-→ 0, and 2-→1- for the V" }, { "name": "sub", "data": [ { "name": "text", "data": "O(1)" } ] }, { "name": "text", "data": ", V" }, { "name": "sub", "data": [ { "name": "text", "data": "O(2)" } ] }, { "name": "text", "data": " and V" }, { "name": "sub", "data": [ { "name": "text", "data": "O(3)" } ] }, { "name": "text", "data": " are in the range from 0.587 to 0.894 eV, showing a reasonably good agreement with the trap depths determined from the TL curves by Shi" }, { "name": "italic", "data": [ { "name": "text", "data": "et al" } ] }, { "name": "text", "data": "." }, { "name": "sup", "data": [ { "name": "text", "data": "[" }, { "name": "xref", "data": { "text": "5", "type": "bibr", "rid": "b5", "data": [ { "name": "text", "data": "5" } ] } }, { "name": "text", "data": "]" } ] }, { "name": "text", "data": "(0.67-0.73 eV) and Hai " }, { "name": "italic", "data": [ { "name": "text", "data": "et al" } ] }, { "name": "text", "data": "." }, { "name": "sup", "data": [ { "name": "text", "data": "[" }, { "name": "xref", "data": { "text": "2", "type": "bibr", "rid": "b2", "data": [ { "name": "text", "data": "2" } ] } }, { "name": "text", "data": "]" } ] }, { "name": "text", "data": "(0.688-0.710 eV). Besides, the " }, { "name": "italic", "data": [ { "name": "text", "data": "E" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "abs" } ] }, { "name": "text", "data": " related to the negatively charged Mg" }, { "name": "sub", "data": [ { "name": "text", "data": "Sr" } ] }, { "name": "text", "data": ", Sr" }, { "name": "sub", "data": [ { "name": "text", "data": "Mg" } ] }, { "name": "text", "data": " and Sr" }, { "name": "sub", "data": [ { "name": "text", "data": "Mg" } ] }, { "name": "text", "data": "-Mg" }, { "name": "sub", "data": [ { "name": "text", "data": "Sr" } ] }, { "name": "text", "data": " are larger than 1.0 eV, possibly not contributing to the TL and LLL in the SMSO:Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": ", Dy" }, { "name": "sup", "data": [ { "name": "text", "data": "3+" } ] }, { "name": "text", "data": "." } ] }, { "name": "fig", "data": { "id": "Figure5", "caption": [ { "lang": "en", "label": [ { "name": "text", "data": "Fig 5" } ], "title": [ { "name": "text", "data": "PBE0-calculated thermodynamic transition energy levels of the V" }, { "name": "sub", "data": [ { "name": "text", "data": "O(1)" } ] }, { "name": "text", "data": ", V" }, { "name": "sub", "data": [ { "name": "text", "data": "O(2)" } ] }, { "name": "text", "data": ", V" }, { "name": "sub", "data": [ { "name": "text", "data": "O(3)" } ] }, { "name": "text", "data": ", Mg" }, { "name": "sub", "data": [ { "name": "text", "data": "Sr" } ] }, { "name": "text", "data": ", Sr" }, { "name": "sub", "data": [ { "name": "text", "data": "Mg" } ] }, { "name": "text", "data": " and Sr" }, { "name": "sub", "data": [ { "name": "text", "data": "Mg" } ] }, { "name": "text", "data": "-Mg" }, { "name": "sub", "data": [ { "name": "text", "data": "Sr" } ] }, { "name": "text", "data": " in the SMSO." } ] } ], "subcaption": [], "note": [], "graphics": [ { "print": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=3015780&type=", "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=3015780&type=small", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=3015780&type=middle" } ] } }, { "name": "table", "data": { "id": "Table3", "caption": [ { "lang": "en", "label": [ { "name": "text", "data": "Table 3" } ], "title": [ { "name": "text", "data": "PBE0-calculated optical transition energies of the native defects and the complex in the SMSO" } ] } ], "note": [], "table": [ { "head": [ [ { "align": "center", "style": "class:table_top_border", "data": [ { "name": "text", "data": "Defects" } ] }, { "align": "center", "style": "class:table_top_border", "data": [ { "name": "italic", "data": [ { "name": "text", "data": "q" } ] }, { "name": "text", "data": "2/" }, { "name": "italic", "data": [ { "name": "text", "data": "q" } ] }, { "name": "text", "data": "1" } ] }, { "align": "center", 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[ { "name": "text", "data": "6.513" } ] } ] ], "foot": [] } ] } }, { "name": "p", "data": [ { "name": "text", "data": "The PBE0-calculated locations of the thermodynamic transition energy levels " }, { "name": "italic", "data": [ { "name": "text", "data": "ε" } ] }, { "name": "text", "data": "(1+/0) of the dopants " }, { "name": "italic", "data": [ { "name": "text", "data": "Ln" } ] }, { "name": "text", "data": "(" }, { "name": "italic", "data": [ { "name": "text", "data": "Ln" } ] }, { "name": "text", "data": "=La-Lu) at Sr sites in the band gap of the SMSO are listed in " }, { "name": "xref", "data": { "text": "Tab. 4", "type": "table", "rid": "Table4", "data": [ { "name": "text", "data": "Tab. 4" } ] } }, { "name": "text", "data": " and illustrated in " }, { "name": "xref", "data": { "text": "Fig. 6", "type": "fig", "rid": "Figure6", "data": [ { "name": "text", "data": "Fig. 6" } ] } }, { "name": "text", "data": ". The levels " }, { "name": "italic", "data": [ { "name": "text", "data": "ε" } ] }, { "name": "text", "data": "(1+/0) of the " }, { "name": "italic", "data": [ { "name": "text", "data": "Ln" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "Sr" } ] }, { "name": "text", "data": " correspond to the transformation of trivalent and bivalent states and are conductive to analyze the valence stabilities of lanthanide ions in the host. The hybrid PBE0 calculations indicate that the variation trend of the thermodynamic transition energy levels " }, { "name": "italic", "data": [ { "name": "text", "data": "ε" } ] }, { "name": "text", "data": "(1+/0) from La" }, { "name": "sub", "data": [ { "name": "text", "data": "Sr" } ] }, { "name": "text", "data": " to Eu" }, { "name": "sub", "data": [ { "name": "text", "data": "Sr" } ] }, { "name": "text", "data": " shows the reasonable similarity with the counterpart from Gd" }, { "name": "sub", "data": [ { "name": "text", "data": "Sr" } ] }, { "name": "text", "data": " to Yb" }, { "name": "sub", "data": [ { "name": "text", "data": "Sr" } ] }, { "name": "text", "data": ". Among the two subseries, the Eu and Yb respectively has the lowest level " }, { "name": "italic", "data": [ { "name": "text", "data": "ε" } ] }, { "name": "text", "data": "(1+/0), which is in the lower part of the host band gap(2.794 eV and 3.054 eV above the VBM, respectively). This is ascribed to that the 4f orbitals of Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": " and Yb" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": " ions are half filled and fully filled, respectively, making their binding energies of 4f electrons much stronger in comparison with the other lanthanide ions. Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": " rather than Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "3+" } ] }, { "name": "text", "data": " ions are supposed to be stable in the SMSO prepared under reducing atmospheres, which corresponds to the " }, { "name": "italic", "data": [ { "name": "text", "data": "E" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "F" } ] }, { "name": "text", "data": " located in the upper part of the band gap. Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "3+" } ] }, { "name": "text", "data": " ions may be achieved in the host only if the oxidizing or air atmospheres are adopted" }, { "name": "sup", "data": [ { "name": "text", "data": "[" }, { "name": "xref", "data": { "text": "4", "type": "bibr", "rid": "b4", "data": [ { "name": "text", "data": "4" } ] } }, { "name": "text", "data": "]" } ] }, { "name": "text", "data": ". The other trivalent lanthanide ions(such as Dy" }, { "name": "sup", "data": [ { "name": "text", "data": "3+" } ] }, { "name": "text", "data": " ions" }, { "name": "sup", "data": [ { "name": "text", "data": "[" }, { "name": "blockXref", "data": { "data": [ { "name": "xref", "data": { "text": "1", "type": "bibr", "rid": "b1", "data": [ { "name": "text", "data": "1" } ] } }, { "name": "text", "data": "-" }, { "name": "xref", "data": { "text": "3", "type": "bibr", "rid": "b3", "data": [ { "name": "text", "data": "3" } ] } } ], "rid": [ "b1", "b2", "b3" ], "text": "1-3", "type": "bibr" } }, { "name": "text", "data": "]" } ] }, { "name": "text", "data": ") are relatively easily obtained in the SMSO under the reducing atmospheres. This may explain the co-existence of bivalent Eu and trivalent Dy ions in the material SMSO:Eu, Dy prepared under reducing atmospheres. Moreover, Dy ions(at Sr sites) have the level" }, { "name": "italic", "data": [ { "name": "text", "data": "ε" } ] }, { "name": "text", "data": "(1+/0) very close to the CBM, along with their energy separation of 0.781 eV. The " }, { "name": "italic", "data": [ { "name": "text", "data": "E" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "abs" } ] }, { "name": "text", "data": " for the promotion of the electron from the state \"Dy" }, { "name": "sup", "data": [ { "name": "text", "data": "3+" } ] }, { "name": "text", "data": "+" }, { "name": "italic", "data": [ { "name": "text", "data": "e" } ] }, { "name": "text", "data": "\" back to the CBM is calculated to be 0.844 eV, showing a reasonably good agreement with the experimental values(0.67-0.73 eV" }, { "name": "sup", "data": [ { "name": "text", "data": "[" }, { "name": "xref", "data": { "text": "5", "type": "bibr", "rid": "b5", "data": [ { "name": "text", "data": "5" } ] } }, { "name": "text", "data": "]" } ] }, { "name": "text", "data": " and 0.688-0.710 eV" }, { "name": "sup", "data": [ { "name": "text", "data": "[" }, { "name": "xref", "data": { "text": "2", "type": "bibr", "rid": "b2", "data": [ { "name": "text", "data": "2" } ] } }, { "name": "text", "data": "]" } ] }, { "name": "text", "data": ") of the trap depths for the SMSO:Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": ", Dy" }, { "name": "sup", "data": [ { "name": "text", "data": "3+" } ] }, { "name": "text", "data": ". To sum up, the native defects V" }, { "name": "sub", "data": [ { "name": "text", "data": "O" } ] }, { "name": "text", "data": "(with the neutral and 1- charge states) and co-doped Dy" }, { "name": "sup", "data": [ { "name": "text", "data": "3+" } ] }, { "name": "text", "data": " ions can serve as electron traps and consequently play an important role in the TL and LLL of the SMSO:Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": ", Dy" }, { "name": "sup", "data": [ { "name": "text", "data": "3+" } ] }, { "name": "text", "data": ", according to PBE0-calculated thermodynamic and optical transition energy levels." } ] }, { "name": "fig", "data": { "id": "Figure6", "caption": [ { "lang": "en", "label": [ { "name": "text", "data": "Fig 6" } ], "title": [ { "name": "text", "data": "PBE0-calculated thermodynamics transition energy levels " }, { "name": "italic", "data": [ { "name": "text", "data": "ε" } ] }, { "name": "text", "data": "(1+/0) of the dopants " }, { "name": "italic", "data": [ { "name": "text", "data": "Ln" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "Sr" } ] }, { "name": "text", "data": "(" }, { "name": "italic", "data": [ { "name": "text", "data": "Ln" } ] }, { "name": "text", "data": "=La-Lu) in the SMSO" } ] } ], "subcaption": [], "note": [], "graphics": [ { "print": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=3015782&type=", "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=3015782&type=small", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=3015782&type=middle" } ] } }, { "name": "table", "data": { "id": "Table4", "caption": [ { "lang": "en", "label": [ { "name": "text", "data": "Table 4" } ], "title": [ { "name": "text", "data": "PBE0-calculated locations of thermodynamic transition energy levels " }, { "name": "italic", "data": [ { "name": "text", "data": "ε" } ] }, { "name": "text", "data": "(1+/0) of the dopants " }, { "name": "italic", "data": [ { "name": "text", "data": "Ln" } ] }, { "name": "sub", "data": [ { "name": "text", "data": "Sr" } ] }, { "name": "text", "data": "(" }, { "name": "italic", "data": [ { "name": "text", "data": "Ln" } ] }, { "name": "text", "data": "=La-Lu) in the band gap of the SMSO" } ] } ], "note": [], "beforegraphics": [ { "print": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=3015784&type=", "small": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=3015784&type=small", "big": "http://html.publish.founderss.cn/rc-pub/api/common/picture?pictureId=3015784&type=middle" } ], "table": [] } } ] }, { "name": "sec", "data": [ { "name": "sectitle", "data": { "label": [ { "name": "text", "data": "4" } ], "title": [ { "name": "text", "data": "Conclusion" } ], "level": "1", "id": "s4" } }, { "name": "p", "data": [ { "name": "text", "data": "Thermodynamic stabilities and transition levels of native defects, defect complexes and lanthanide dopants in the SMSO are calculated from the hybrid DFT with the standard PBE0 functional. The band gap of the SMSO host is calculated to be 7.18 eV, agreeing well with the experimental value(of 7.1 eV) determined from the measured synchrotron radiation excitation spectrum of the Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": "-doped SMSO. The formation energies of cation vacancies(V" }, { "name": "sub", "data": [ { "name": "text", "data": "Sr" } ] }, { "name": "text", "data": ", V" }, { "name": "sub", "data": [ { "name": "text", "data": "Mg" } ] }, { "name": "text", "data": " and V" }, { "name": "sub", "data": [ { "name": "text", "data": "Si" } ] }, { "name": "text", "data": ") are larger than 10.0 eV, indicating that they are not easily generated in the SMSO prepared under reducing atmospheres. Three types of oxygen vacancies(V " }, { "name": "sub", "data": [ { "name": "text", "data": "O(1)" } ] }, { "name": "text", "data": ", V" }, { "name": "sub", "data": [ { "name": "text", "data": "O(2)" } ] }, { "name": "text", "data": " and V" }, { "name": "sub", "data": [ { "name": "text", "data": "O(3)" } ] }, { "name": "text", "data": "), anti-site defects(Sr" }, { "name": "sub", "data": [ { "name": "text", "data": "Mg" } ] }, { "name": "text", "data": " and Mg" }, { "name": "sub", "data": [ { "name": "text", "data": "Sr" } ] }, { "name": "text", "data": "), and the complex Sr" }, { "name": "sub", "data": [ { "name": "text", "data": "Mg" } ] }, { "name": "text", "data": "-Mg" }, { "name": "sub", "data": [ { "name": "text", "data": "Sr" } ] }, { "name": "text", "data": " are relatively easily produced under reducing atmospheres. Moreover, the PBE0-calculated thermodynamic/optical transition energy levels and the corresponding energies of the relatively easily generated native defects/complexes and lanthanide dopants demonstrate that the native defect V" }, { "name": "sub", "data": [ { "name": "text", "data": "O" } ] }, { "name": "text", "data": " and co-doped Dy" }, { "name": "sup", "data": [ { "name": "text", "data": "3+" } ] }, { "name": "text", "data": " ions(at Sr sites) can act as electron traps and consequently play an important role in the processes of TL and LLL of the SMSO:Eu" }, { "name": "sup", "data": [ { "name": "text", "data": "2+" } ] }, { "name": "text", "data": ", Dy" }, { "name": "sup", "data": [ { "name": "text", "data": "3+" } ] }, { "name": "text", "data": ". It is important to note that the neutral and negatively charged(rather than the positively charged) V" }, { "name": "sub", "data": [ { "name": "text", "data": "O" } ] }, { "name": "text", "data": " are involved in the processes of the TL and LLL according to the calculations of this work. Besides, hybrid PBE0 calculations indicate that the variation trend of the thermodynamic transition energy levels " }, { "name": "italic", "data": [ { "name": "text", "data": "ε" } ] }, { "name": "text", "data": "(1+/0) from La" }, { "name": "sub", "data": [ { "name": "text", "data": "Sr" } ] }, { "name": "text", "data": " to Eu" }, { "name": "sub", "data": [ { "name": "text", "data": "Sr" } ] }, { "name": "text", "data": " shows the reasonable similarity with the counterpart from Gd" }, { "name": "sub", "data": [ { "name": "text", "data": "Sr" } ] }, { "name": "text", "data": " to Yb" }, { "name": "sub", "data": [ { "name": "text", "data": "Sr" } ] }, { "name": "text", "data": ". Especially, the location of the level " }, { "name": "italic", "data": [ { "name": "text", "data": "ε" } ] }, { "name": "text", "data": "(1+/0) of the Eu is the lowest in the band gap and about 2.794 eV above the VBM." } ] } ] } ], "footnote": [], "reflist": { "title": [ { "name": "text", "data": "References" } ], "data": [ { "id": "b1", "label": "1", "citation": [ { "lang": "en", "text": [ { "name": "text", "data": "LIN Y H, TANG Z L, ZHANG Z T, " }, { "name": "italic", "data": [ { "name": "text", "data": "et al" } ] }, { "name": "text", "data": ".. 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