First-principles study on the effects of point vacancies on the spectral properties of MgAl2O4

被引：19
作者：
Jiang, Shengli [1 ,2 ]
Lu, Tiecheng [1 ,2 ,3 ]
Zhang, Jie [1 ,2 ]
Chen, Jun [4 ]
机构：
[1] Sichuan Univ, Dept Phys, Chengdu 610064, Sichuan, Peoples R China
[2] Sichuan Univ, Minist Educ, Key Lab Radiat Phys & Technol, Chengdu 610064, Sichuan, Peoples R China
[3] Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110015, Peoples R China
[4] Inst Appl Phys & Computat Math, Beijing 100088, Peoples R China
来源：
SOLID STATE COMMUNICATIONS | 2011年 / 151卷 / 01期
关键词：
MgAl2O4; spinel; Point defects; Electronic structures; Absorption spectra; MAGNESIUM ALUMINATE SPINEL; TRANSPARENT MGAL2O4; OPTICAL-PROPERTIES; OXIDES; AL2O3;
D O I：
10.1016/j.ssc.2010.10.030
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
The electronic structures and absorption spectra of the perfect MgAl2O4 spinel and the MgAl2O4 containing various vacancies have been studied by using OFT code in VASP package The optical transition models Induced by oxygen vacancy are predicted Our results show that the absorption peak at 5 3 eV is due to the neutral oxygen vacancy V-O(0) Both 3 2 and 4 75 eV peaks are attributed to the 1+ charged oxygen vacancy V-0(1+) And more our absorption spectra also indicate that the experiment observed red shift in UV transparent spectra of nano-ceramic MgAl2O4 is Induced by the various color centers of oxygen vacancies (C) 2010 Elsevier Ltd All rights reserved
引用
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页码：29 / 32
页数：4
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