Thickness dependent structural and electronic properties of CuO grown on SrTiO(3)(100): a hybrid density functional theory study

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	Thickness dependent structural and electronic properties of CuO grown on SrTiO(3)(100): a hybrid density functional theory study
	C. Franchini; X. Q. Chen; R. Podloucky
	2011
发表期刊	Journal of Physics-Condensed Matter
ISSN	0953-8984
卷号	23 期号:4
摘要	We discuss the structural and electronic properties of tetragonal CuO grown on SrTiO(3)(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.
部门归属	[franchini, c.] univ vienna, fac phys, a-1090 vienna, austria. [franchini, c.; podloucky, r.] ctr computat mat sci, a-1090 vienna, austria. [franchini, c.; chen, xing-qiu] chinese acad sci, shenyang natl lab mat sci, inst met res, shenyang 110016, peoples r china. [podloucky, r.] univ vienna, inst phys chem, a-1090 vienna, austria.;franchini, c (reprint author), univ vienna, fac phys, sensengasse 8-12, a-1090 vienna, austria;cesare.franchini@univie.ac.at
关键词	Oxide Transition Metals
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/30332
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	C. Franchini,X. Q. Chen,R. Podloucky. Thickness dependent structural and electronic properties of CuO grown on SrTiO(3)(100): a hybrid density functional theory study[J]. Journal of Physics-Condensed Matter,2011,23(4).
APA	C. Franchini,X. Q. Chen,&R. Podloucky.(2011).Thickness dependent structural and electronic properties of CuO grown on SrTiO(3)(100): a hybrid density functional theory study.Journal of Physics-Condensed Matter,23(4).
MLA	C. Franchini,et al."Thickness dependent structural and electronic properties of CuO grown on SrTiO(3)(100): a hybrid density functional theory study".Journal of Physics-Condensed Matter 23.4(2011).