First-principles study on the effects of point vacancies on the spectral properties of MgAl(2)O(4)
文献类型：期刊论文
| 作者 | S. L. Jiang ; T. C. Lu ; J. Zhang ; J. Chen |
| 刊名 | Solid State Communications
 |
| 出版日期 | 2011 |
| 卷号 | 151期号:1页码:29-32 |
| 关键词 | MgAl(2)O(4) spinel Point defects Electronic structures Absorption spectra magnesium aluminate spinel transparent mgal2o4 optical-properties oxides al2o3 |
| ISSN号 | 0038-1098 |
| 中文摘要 | 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 |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/30423]  |
| 专题 | 金属研究所_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. |
入库方式： OAI收割
来源：金属研究所
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