锐钛矿相TiO₂光学性质的计算

{ "defaultlang": "zh", "titlegroup": { "articletitle": [ { "lang": "zh", "data": [ { "name": "text", "data": "锐钛矿相TiO" }, { "name": "text", "data": "2" }, { "name": "text", "data": "光学性质的计算" } ] }, { "lang": "en", "data": [ { "name": "text", "data": "Calculations of Optical Properties in Anatase TiO" }, { "name": "text", "data": "2" } ] } ] }, "contribgroup": { "author": [ { "name": [], "stringName": [ { "lang": "zh", "surname": "陈 华", "prefix": "" }, { "lang": "en", "surname": "CHEN Hua", "prefix": "" } ], "aff": [], "role": [ "first-author" ], "bio": [ { "lang": "zh", "text": [ "" ], "graphic": [], "data": [ [] ] }, { "lang": "en", "text": [ "" ], "graphic": [], "data": [ [] ] } ], "deceased": false } ], "aff": [ { "id": "1593582", "intro": [ { "lang": "zh", "label": "1", "text": " 内蒙古科技大学 数理与生物工程学院", "data": [ { "name": "text", "data": " 内蒙古科技大学 数理与生物工程学院" } ] }, { "lang": "en", "label": "1", "text": " School of Mathematics, Physics and Biological Engineering, Inner Mongolia University of Science and Technology", "data": [ { "name": "text", "data": " School of Mathematics, Physics and Biological Engineering, Inner Mongolia University of Science and Technology" } ] } ] } ] }, "abstracts": [ { "lang": "zh", "data": [ { "name": "p", "data": [ { "name": "text", "data": "TiO" }, { "name": "text", "data": "2" }, { "name": "text", "data": "具有良好的光学、电学和化学性质,锐钛矿相 TiO" }, { "name": "text", "data": "2" }, { "name": "text", "data": "具有更突出的光催化特性,是一种有广泛用途的宽禁带氧化物半导体。利用基于密度泛函理论的第一原理全电势线性缀加平面波方法计算锐钛矿相TiO" }, { "name": "text", "data": "2" }, { "name": "text", "data": "介电函数的实部、虚部和光学吸收系数,其中能隙值利用剪刀算符修正为3.2 eV。计算结果与实验符合得很好,同时说明广义梯度近似与局域密度近似相比对锐钛矿相TiO" }, { "name": "text", "data": "2" }, { "name": "text", "data": "光学性质的计算没有明显的改善。" } ] } ] }, { "lang": "en", "data": [ { "name": "p", "data": [ { "name": "text", "data": "paper" } ] } ] } ], "keyword": [ { "lang": "zh", "data": [ [ { "name": "text", "data": "光学性质" } ], [ { "name": "text", "data": "TiO" }, { "name": "text", "data": "2" } ], [ { "name": "text", "data": "第一原理计算" } ], [ { "name": "text", "data": "锐钛矿" } ], [ { "name": "text", "data": "介电函数" } ] ] }, { "lang": "en", "data": [ [ { "name": "text", "data": "optical properties" } ], [ { "name": "text", "data": "TiO" }, { "name": "text", "data": "2" } ], [ { "name": "text", "data": "ab initio" } ], [ { "name": "text", "data": "anatase" } ], [ { "name": "text", "data": "dielectric function" } ] ] } ], "highlights": [], "body": [], "footnote": [], "reflist": { "data": [ { "id": "ref1", "label": "1", "citation": [ { "lang": "zh", "text": [ { "name": "text", "data": ". 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