First-principles study of CoO films on MnO (111): Stability and interfacial structure

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	First-principles study of CoO films on MnO (111): Stability and interfacial structure
	K. L. Yao; H. M. Huang; Z. L. Liu
	2008
发表期刊	Physica B-Condensed Matter
ISSN	0921-4526
卷号	403 期号:18 页码:3191-3194
摘要	Based on the generalized gradient approximation, full potential linearized augmented plane-wave (FP-LAPW) calculations have been performed to study the stability and the interfacial structure of CoO/MnO (111). The surface energy, the strain energy and the binding energy are calculated and discussed. The calculations revealed that the CoO/MnO (111) is a stable interface structure. Also examined were the electronic properties and the atomic spin magnetic moments of the interface. It was found that the interface exhibited half-metallic property and the atomic magnetic moments were obviously weakened at the interface for metal atoms compared with the corresponding magnetic moments in bulk material. (C) 2008 Elsevier B.V. All rights reserved.
部门归属	[yao, k. l.; huang, h. m.; liu, z. l.] huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china. [yao, k. l.] chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china.;yao, kl (reprint author), huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china;klyao@hust.edu.cn smilehuang168@163.com
关键词	Density Functional Theory Surface Energy Electronic Structure Metal-ceramic Interfaces Electronic-structure Magnetic Anisotropy Surface
URL	查看原文
WOS记录号	WOS:000259626500040
引用统计	被引频次：4[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/321006/33284
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	K. L. Yao,H. M. Huang,Z. L. Liu. First-principles study of CoO films on MnO (111): Stability and interfacial structure[J]. Physica B-Condensed Matter,2008,403(18):3191-3194.
APA	K. L. Yao,H. M. Huang,&Z. L. Liu.(2008).First-principles study of CoO films on MnO (111): Stability and interfacial structure.Physica B-Condensed Matter,403(18),3191-3194.
MLA	K. L. Yao,et al."First-principles study of CoO films on MnO (111): Stability and interfacial structure".Physica B-Condensed Matter 403.18(2008):3191-3194.