Thickness dependent structural and electronic properties of CuO grown on SrTiO3(100): a hybrid density functional theory study

doi:10.1088/0953-8984/23/4/045004

IMR OpenIR

	Thickness dependent structural and electronic properties of CuO grown on SrTiO3(100): a hybrid density functional theory study
	Franchini, C.1,2,3; Chen, Xing-Qiu 3; Podloucky, R.2,4
通讯作者	Franchini, C.(cesare.franchini@univie.ac.at)
	2011-02-02
发表期刊	JOURNAL OF PHYSICS-CONDENSED MATTER
ISSN	0953-8984
卷号	23 期号:4 页码:5
摘要	We discuss the structural and electronic properties of tetragonal CuO grown on SrTiO3(100) by means of hybrid density functional theory. Our analysis explains the anomalously large Cu-O vertical distance observed in the experiments (approximate to 2.7 angstrom) in terms of a peculiar frustration between two competing local Cu-O environments characterized by different in-plane and out-of-plane bond lengths and Cu electronic populations. The proper inclusion of substrate effects is crucial to understanding the tetragonal expansion and to reproduce correctly the measured valence band spectrum for a CuO thickness of 3-3.5 unit cells, in agreement with the experimentally estimated thickness.
资助者	FP7 European Community ; FWF ; Chinese Academy Science ; NSFC
DOI	10.1088/0953-8984/23/4/045004
收录类别	SCI
语种	英语
资助项目	FP7 European Community ; FWF[F4110-N13] ; Chinese Academy Science ; NSFC[51050110444]
WOS研究方向	Physics
WOS类目	Physics, Condensed Matter
WOS记录号	WOS:000286142800005
出版者	IOP PUBLISHING LTD
引用统计	被引频次：9[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/321006/104745
专题	中国科学院金属研究所
通讯作者	Franchini, C.
作者单位	1.Univ Vienna, Fac Phys, A-1090 Vienna, Austria 2.Ctr Computat Mat Sci, A-1090 Vienna, Austria 3.Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, Shenyang 110016, Peoples R China 4.Univ Vienna, Inst Phys Chem, A-1090 Vienna, Austria
推荐引用方式 GB/T 7714	Franchini, C.,Chen, Xing-Qiu,Podloucky, R.. Thickness dependent structural and electronic properties of CuO grown on SrTiO3(100): a hybrid density functional theory study[J]. JOURNAL OF PHYSICS-CONDENSED MATTER,2011,23(4):5.
APA	Franchini, C.,Chen, Xing-Qiu,&Podloucky, R..(2011).Thickness dependent structural and electronic properties of CuO grown on SrTiO3(100): a hybrid density functional theory study.JOURNAL OF PHYSICS-CONDENSED MATTER,23(4),5.
MLA	Franchini, C.,et al."Thickness dependent structural and electronic properties of CuO grown on SrTiO3(100): a hybrid density functional theory study".JOURNAL OF PHYSICS-CONDENSED MATTER 23.4(2011):5.