First-principles study of the stability and the electronic structure of NiO/MgO interface

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	First-principles study of the stability and the electronic structure of NiO/MgO interface
	H. M. Huang; S. J. Luo; K. L. Yao
	2010
发表期刊	Computational Materials Science
ISSN	0927-0256
卷号	50 期号:1 页码:198-202
摘要	First-principles full potential linearized augmented plane wave method (FP-LAPW) based on density functional theory has been performed to study the stability and the electronic structure of NiO/MgO interface. The surface energy, strain energy and the separation energy are calculated and discussed. The results reveal that NiO(0 0 1)/MgO(0 0 1) interface is more stable than NiO(1 1 1)/MgO(1 1 1) interface. Also examined were the electronic structure and the atomic spin magnetic moment of the NiO/MgO interface. It is found that the interface system significantly affects the electronic structure and magnetic properties of the oxide/oxide interface. (C) 2010 Elsevier B.V. All rights reserved.
部门归属	[huang, h. m.; luo, s. j.] hubei univ automot technol, sch sci, shiyan 442002, peoples r china. [yao, k. l.] huazhong univ sci & technol, sch phys, wuhan 430074, peoples r china. [yao, k. l.] chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china.;huang, hm (reprint author), hubei univ automot technol, sch sci, shiyan 442002, peoples r china;smilehhm@163.com
关键词	Fp-lapw Surface Energy Interface Magnetic Anisotropy Surface Nio Adhesion Feo Coo
URL	查看原文
WOS记录号	WOS:000284250700027
引用统计	被引频次：5[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/321006/31169
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	H. M. Huang,S. J. Luo,K. L. Yao. First-principles study of the stability and the electronic structure of NiO/MgO interface[J]. Computational Materials Science,2010,50(1):198-202.
APA	H. M. Huang,S. J. Luo,&K. L. Yao.(2010).First-principles study of the stability and the electronic structure of NiO/MgO interface.Computational Materials Science,50(1),198-202.
MLA	H. M. Huang,et al."First-principles study of the stability and the electronic structure of NiO/MgO interface".Computational Materials Science 50.1(2010):198-202.