First-principles study on the effects of point vacancies on the spectral properties of MgAl_2O_4

Jiang S.; Lu T.; Zhang J.Chen J.

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First-principles study on the effects of point vacancies on the spectral properties of MgAl_2O_4

机译：First-principles study on the effects of point vacancies on the spectral properties of MgAl_2O_4

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摘要

The electronic structures and absorption spectra of the perfect MgAl _2O_4 spinel and the MgAl_2O_4 containing various vacancies have been studied by using DFT 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 VO0. Both 3.2 and 4.75 eV peaks are attributed to the 1 charged oxygen vacancy VO1+. And more, our absorption spectra also indicate that the experiment observed red shift in UV transparent spectra of nano-ceramic MgAl _2O_4 is induced by the various color centers of oxygen vacancies.

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来源
《Solid State Communications》 |2010年第1期|29-32|共4页
作者
Jiang S.; Lu T.; Zhang J.Chen J.;
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作者单位

Department of Physics, Ministry of Education, Sichuan University, Chengdu 610064, China;

Institute of Applied Physics and Computational Mathematics, Beijing, 100088, China;

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原文格式 PDF
正文语种英语
中图分类固体物理学;
关键词
A. MgAl_2O_4 spinel; B. Point defects; C. Electronic structures; D. Absorption spectra;

First-principles study on the effects of point vacancies on the spectral properties of MgAl_2O_4

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