First principles study of interface structure and electronic property of Au/SrTiO(3)(001)

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	First principles study of interface structure and electronic property of Au/SrTiO(3)(001)
	K. L. Zhao; D. Chen; D. X. Li
	2010
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/SrTiO(3)(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 TiO(2)-terminated SrTiO(3)(001) under layer would be preferable to be formed. From the analysis of the electronic structure of the defective Au/SrTiO(3)(001) interfaces, the interactions between Au and various vacancies on SrTiO(3)(0 0 1) interface are very different. (C) 2010 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, shenyang 110016, peoples r china;dchen@imr.ac.cn
关键词	Interface Structure Electronic Property Density Functional Theory Catalytic-activity Co Oxidation Thin-films Srtio3 Gold Titania Pseudopotentials Temperature Clusters Systems
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/31745
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. First principles study of interface structure and electronic property of Au/SrTiO(3)(001)[J]. Computational Materials Science,2010,50(1):98-104.
APA	K. L. Zhao,D. Chen,&D. X. Li.(2010).First principles study of interface structure and electronic property of Au/SrTiO(3)(001).Computational Materials Science,50(1),98-104.
MLA	K. L. Zhao,et al."First principles study of interface structure and electronic property of Au/SrTiO(3)(001)".Computational Materials Science 50.1(2010):98-104.