Ab initio many-body study of the electronic and optical properties of MgAl2O4 spinel

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	Ab initio many-body study of the electronic and optical properties of MgAl2O4 spinel
	S. L. Jiang; T. C. Lu; Y. Long; J. Chen
	2012
发表期刊	Journal of Applied Physics
ISSN	0021-8979
卷号	111 期号:4
摘要	The electronic structure and optical properties of MgAl2O4 spinel with and without oxygen vacancies have been studied in the framework of many-body perturbation theory. By considering the self-energy of electrons, we reasonably describe the bandgap of perfect MgAl2O4 and the defect energy levels of MgAl2O4 containing oxygen vacancies. With the inclusion of electron-hole interaction by solving Bethe-Salpeter equation, the calculated dielectric functions and reflectivity spectrum all are in agreement well with the experimental results for perfect MgAl2O4. Our results show that the sharp peak near 7.8 eV in the experimental absorption spectrum is attributed to the excitonic states. The oxygen vacancies produce some new defect energy levels in the forbidden gap. The optical absorption peaks at 5.3 eV, 4.75 eV and 3.2 eV are induced by the V-O(0) and V-O(1+) vacancies. (C) 2012 American Institute of Physics. [doi:10.1063/1.3686727]
部门归属	[jiang, shengli; long, yao; chen, jun] inst appl phys & computat math, beijing 100088, peoples r china. [jiang, shengli; lu, tiecheng] sichuan univ, minist educ, dept phys, chengdu 610064, peoples r china. [jiang, shengli; lu, tiecheng] sichuan univ, minist educ, key lab radiat phys & technol, chengdu 610064, peoples r china. [lu, tiecheng] chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china.;chen, j (reprint author), inst appl phys & computat math, pob 8009, beijing 100088, peoples r china.;jun_chen@iapcm.ac.cn
关键词	Transparent Mgal2o4 1st-principles Al2o3 Mgo
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/60023
专题	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,Y. Long,et al. Ab initio many-body study of the electronic and optical properties of MgAl2O4 spinel[J]. Journal of Applied Physics,2012,111(4).
APA	S. L. Jiang,T. C. Lu,Y. Long,&J. Chen.(2012).Ab initio many-body study of the electronic and optical properties of MgAl2O4 spinel.Journal of Applied Physics,111(4).
MLA	S. L. Jiang,et al."Ab initio many-body study of the electronic and optical properties of MgAl2O4 spinel".Journal of Applied Physics 111.4(2012).