First-principles study on the effects of point vacancies on the spectral properties of MgAl2O4 | |
Jiang, Shengli2,3; Lu, Tiecheng1,2,3; Zhang, Jie2,3; Chen, Jun4 | |
刊名 | SOLID STATE COMMUNICATIONS |
2011 | |
卷号 | 151期号:1页码:29-32 |
关键词 | MgAl2O4 spinel Point defects Electronic structures Absorption spectra |
ISSN号 | 0038-1098 |
DOI | 10.1016/j.ssc.2010.10.030 |
通讯作者 | Lu, Tiecheng() |
英文摘要 | 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 |
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 |
语种 | 英语 |
出版者 | PERGAMON-ELSEVIER SCIENCE LTD |
WOS记录号 | WOS:000285674000008 |
资助机构 | NSFC of the People s Republic of China ; NSAF |
内容类型 | 期刊论文 |
源URL | [http://ir.imr.ac.cn/handle/321006/104052] |
专题 | 金属研究所_中国科学院金属研究所 |
通讯作者 | Lu, Tiecheng |
作者单位 | 1.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110015, Peoples R China 2.Sichuan Univ, Dept Phys, Chengdu 610064, Sichuan, Peoples R China 3.Sichuan Univ, Minist Educ, Key Lab Radiat Phys & Technol, Chengdu 610064, Sichuan, 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. |
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