First-principles calculations of electronic structures and absorption spectra of YAlO3 crystals with F center

被引：17
作者：
Chen, Jianyu [1 ,2 ]
Zhao, Guangjun [1 ]
Cao, Dunhua [1 ,2 ]
Li, Hongjun [1 ]
Zhou, Shengming [1 ]
机构：
[1] Chinese Acad Sci, Shanghai Inst Opt & Fine Mech, Key Lab Mat Sci & Technol High Power Lasers, Shanghai 201800, Peoples R China
[2] Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China
来源：
COMPUTATIONAL MATERIALS SCIENCE | 2009年 / 46卷 / 01期
基金：
美国国家科学基金会;
关键词：
YAlO3; crystal; Electronic structures; F centers; Absorption spectra; YTTRIUM ORTHOALUMINATE; OPTICAL-SPECTRA; SINGLE-CRYSTALS; OXYGEN VACANCY; YAP; IONS; LIGHT; LASER; VUV;
D O I：
10.1016/j.commatsci.2009.02.029
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The electronic structures and absorption spectra of perfect YAlO3 crystal and YAlO3 crystal containing F center (oxygen vacancy V-0(2+) catching two electrons) with lattice structure optimized were calculated using density functional theory code CASTER The calculated electronic structures of YAlO3 crystal containing F center appear new density of states in forbidden band compared with that of perfect YAlO3 crystal and the calculated absorption spectra of the YAlO3 containing F center along three lattice parameter directions exhibit absorption bands in the range from 200 to 300 nm which are in agreement with experimental values. These new absorption bands are caused by separated F center in YAlO3 Crystal. (C) 2009 Elsevier B.V. All rights reserved.
引用
收藏
页码：225 / 228
页数：4
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