Electronic structure and optical properties of In doped SrTiO3/MgO(001)

doi:10.1016/j.jallcom.2009.06.058

IMR OpenIR

	Electronic structure and optical properties of In doped SrTiO3/MgO(001)
	Zhao, K. L.; Chen, D.; Li, D. X.
通讯作者	Chen, D.()
	2009-10-19
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 SrTiO3/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 SrTiO3/MgO(001) film are discussed in detail by the position optimization of In atoms. The electronic structure and optical properties of In doped SrTiO3/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.
关键词	Density functional theory Electronic structure Optical properties Interface structure
资助者	National Basic Research Program of China ; National Natural Science Foundation of China
DOI	10.1016/j.jallcom.2009.06.058
收录类别	SCI
语种	英语
资助项目	National Basic Research Program of China[2002CB613503] ; National Basic Research Program of China[2009CB623705] ; National Natural Science Foundation of China[50571100]
WOS研究方向	Chemistry ; Materials Science ; Metallurgy & Metallurgical Engineering
WOS类目	Chemistry, Physical ; Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
WOS记录号	WOS:000271542900129
出版者	ELSEVIER SCIENCE SA
引用统计	被引频次：2[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/95899
专题	中国科学院金属研究所
通讯作者	Chen, D.
作者单位	Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China
推荐引用方式 GB/T 7714	Zhao, K. L.,Chen, D.,Li, D. X.. Electronic structure and optical properties of In doped SrTiO3/MgO(001)[J]. JOURNAL OF ALLOYS AND COMPOUNDS,2009,485(1-2):598-603.
APA	Zhao, K. L.,Chen, D.,&Li, D. X..(2009).Electronic structure and optical properties of In doped SrTiO3/MgO(001).JOURNAL OF ALLOYS AND COMPOUNDS,485(1-2),598-603.
MLA	Zhao, K. L.,et al."Electronic structure and optical properties of In doped SrTiO3/MgO(001)".JOURNAL OF ALLOYS AND COMPOUNDS 485.1-2(2009):598-603.