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First-principles study on the effects of point vacancies on the spectral properties of MgAl2O4
Jiang, Shengli1,2; Lu, Tiecheng1,2,3; Zhang, Jie1,2; Chen, Jun4
Corresponding AuthorLu, Tiecheng()
2011
Source PublicationSOLID STATE COMMUNICATIONS
ISSN0038-1098
Volume151Issue:1Pages:29-32
AbstractThe 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
KeywordMgAl2O4 spinel Point defects Electronic structures Absorption spectra
Funding OrganizationNSFC of the People s Republic of China ; NSAF
DOI10.1016/j.ssc.2010.10.030
Indexed BySCI
Language英语
Funding ProjectNSFC of the People s Republic of China[50872083] ; NSFC of the People s Republic of China[10774017] ; NSAF[10475058/A06]
WOS Research AreaPhysics
WOS SubjectPhysics, Condensed Matter
WOS IDWOS:000285674000008
PublisherPERGAMON-ELSEVIER SCIENCE LTD
Citation statistics
Cited Times:14[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/104053
Collection中国科学院金属研究所
Corresponding AuthorLu, Tiecheng
Affiliation1.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
Recommended Citation
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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