First principles study of interface structure and electronic property of Au/SrTiO3(001)

doi:10.1016/j.commatsci.2010.07.012

IMR OpenIR

	First principles study of interface structure and electronic property of Au/SrTiO3(001)
	Zhao, K. L.; Chen, D.; Li, D. X.
通讯作者	Chen, D.(dchen@imr.ac.cn)
	2010-11-01
发表期刊	COMPUTATIONAL MATERIALS SCIENCE
ISSN	0927-0256
卷号	50 期号:1 页码:98-104
摘要	First principles method is carried out to study the interface structure and electronic property of nine probable Au/SrTiO3(001) models. It is revealed that besides O or Ti vacancies having to exist in the interface, the interface energy and bonding nature are strongly dependent on the atomic configurations at interface. Such interfacial configurations in which each Au atom in the upper Au layer bonds with each O atom in the TiO2-terminated SrTiO3(001) under layer would be preferable to be formed. From the analysis of the electronic structure of the defective Au/SrTiO3(001) interfaces, the interactions between Au and various vacancies on SrTiO3(0 0 1) interface are very different. (C) 2010 Elsevier B.V. All rights reserved.
关键词	Interface structure Electronic property Density functional theory
资助者	National Basic Research Program of China ; National Natural Science Foundation of China
DOI	10.1016/j.commatsci.2010.07.012
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	Materials Science
WOS类目	Materials Science, Multidisciplinary
WOS记录号	WOS:000284250700013
出版者	ELSEVIER SCIENCE BV
引用统计	被引频次：11[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/321006/101594
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.. First principles study of interface structure and electronic property of Au/SrTiO3(001)[J]. COMPUTATIONAL MATERIALS SCIENCE,2010,50(1):98-104.
APA	Zhao, K. L.,Chen, D.,&Li, D. X..(2010).First principles study of interface structure and electronic property of Au/SrTiO3(001).COMPUTATIONAL MATERIALS SCIENCE,50(1),98-104.
MLA	Zhao, K. L.,et al."First principles study of interface structure and electronic property of Au/SrTiO3(001)".COMPUTATIONAL MATERIALS SCIENCE 50.1(2010):98-104.