First-principles study on the effects of point vacancies on the spectral properties of MgAl(2)O(4)

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	First-principles study on the effects of point vacancies on the spectral properties of MgAl(2)O(4)
	S. L. Jiang; T. C. Lu; J. Zhang; J. Chen
	2011
发表期刊	Solid State Communications
ISSN	0038-1098
卷号	151 期号:1 页码:29-32
摘要	The electronic structures and absorption spectra of the perfect MgAl(2)O(4) spinel and the MgAl(2)O(4) 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 MgAl(2)O(4) is Induced by the various color centers of oxygen vacancies (C) 2010 Elsevier Ltd All rights reserved
部门归属	[jiang, shengli; lu, tiecheng; zhang, jie] sichuan univ, dept phys, chengdu 610064, sichuan, peoples r china. [jiang, shengli; lu, tiecheng; zhang, jie] sichuan univ, minist educ, key lab radiat phys & technol, chengdu 610064, sichuan, peoples r china. [lu, tiecheng] chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china. [chen, jun] inst appl phys & computat math, beijing 100088, peoples r china.;lu, tc (reprint author), sichuan univ, dept phys, 29 wangjiang rd, chengdu 610064, sichuan, peoples r china
关键词	Mgal(2)o(4) Spinel Point Defects Electronic Structures Absorption Spectra Magnesium Aluminate Spinel Transparent Mgal2o4 Optical-properties Oxides Al2o3
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/30423
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	S. L. Jiang,T. C. Lu,J. Zhang,et al. First-principles study on the effects of point vacancies on the spectral properties of MgAl(2)O(4)[J]. Solid State Communications,2011,151(1):29-32.
APA	S. L. Jiang,T. C. Lu,J. Zhang,&J. Chen.(2011).First-principles study on the effects of point vacancies on the spectral properties of MgAl(2)O(4).Solid State Communications,151(1),29-32.
MLA	S. L. Jiang,et al."First-principles study on the effects of point vacancies on the spectral properties of MgAl(2)O(4)".Solid State Communications 151.1(2011):29-32.