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

doi:10.1016/j.ssc.2010.10.030

IMR OpenIR

	First-principles study on the effects of point vacancies on the spectral properties of MgAl2O4
	Jiang, Shengli 1,2; Lu, Tiecheng 1,2,3; Zhang, Jie 1,2; Chen, Jun 4
通讯作者	Lu, Tiecheng()
	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 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
关键词	MgAl2O4 spinel Point defects Electronic structures Absorption spectra
资助者	NSFC of the People s Republic of China ; NSAF
DOI	10.1016/j.ssc.2010.10.030
收录类别	SCI
语种	英语
资助项目	NSFC of the People s Republic of China[50872083] ; NSFC of the People s Republic of China[10774017] ; NSAF[10475058/A06]
WOS研究方向	Physics
WOS类目	Physics, Condensed Matter
WOS记录号	WOS:000285674000008
出版者	PERGAMON-ELSEVIER SCIENCE LTD
引用统计	被引频次：20[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/104053
专题	中国科学院金属研究所
通讯作者	Lu, Tiecheng
作者单位	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
推荐引用方式 GB/T 7714	Jiang, Shengli,Lu, Tiecheng,Zhang, Jie,et al. First-principles study on the effects of point vacancies on the spectral properties of MgAl2O4[J]. SOLID STATE COMMUNICATIONS,2011,151(1):29-32.
APA	Jiang, Shengli,Lu, Tiecheng,Zhang, Jie,&Chen, Jun.(2011).First-principles study on the effects of point vacancies on the spectral properties of MgAl2O4.SOLID STATE COMMUNICATIONS,151(1),29-32.
MLA	Jiang, Shengli,et al."First-principles study on the effects of point vacancies on the spectral properties of MgAl2O4".SOLID STATE COMMUNICATIONS 151.1(2011):29-32.