Electronic structure and optical properties of In doped SrTiO(3)/MgO(001)

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	Electronic structure and optical properties of In doped SrTiO(3)/MgO(001)
	K. L. Zhao; D. Chen; D. X. Li
	2009
发表期刊	Journal of Alloys and Compounds
ISSN	0925-8388
卷号	485 期号:1-2 页码:598-603
摘要	The electronic and optical properties of six possible In doped SrTiO(3)/MgO(001) interface models have been studied by using first-principles method based on the density functional theory. From the analysis of the substitution energy, the segregation energy and density of states, it reveals that an In atom would preferably substituted for the Ti atom at the interface. The effects of In doping oil the SrTiO(3)/MgO(001) film are discussed in detail by the position optimization of In atoms. The electronic structure and optical properties of In doped SrTiO(3)/MgO(001) are dependent on the concentration of In atoms and the relative positions of the In atoms to the interface. (C) 2009 Elsevier B.V. All rights reserved.
部门归属	[zhao, k. l.; chen, d.; li, d. x.] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china.;chen, d (reprint author), chinese acad sci, inst met res, shenyang natl lab mat sci, 72 wenhua rd, shenyang 110016, peoples r china
关键词	Density Functional Theory Electronic Structure Optical Properties Interface Structure Srtio3 Thin-films Single-crystal Mgo Stability Constants Systems Oxides Bulk Gas Cao
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/32600
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	K. L. Zhao,D. Chen,D. X. Li. Electronic structure and optical properties of In doped SrTiO(3)/MgO(001)[J]. Journal of Alloys and Compounds,2009,485(1-2):598-603.
APA	K. L. Zhao,D. Chen,&D. X. Li.(2009).Electronic structure and optical properties of In doped SrTiO(3)/MgO(001).Journal of Alloys and Compounds,485(1-2),598-603.
MLA	K. L. Zhao,et al."Electronic structure and optical properties of In doped SrTiO(3)/MgO(001)".Journal of Alloys and Compounds 485.1-2(2009):598-603.