First-principles study on the (111) surface of half-metallic rocksalt VPo

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	First-principles study on the (111) surface of half-metallic rocksalt VPo
	J. M. K. Al-zyadi; G. Y. Gao; K. L. Yao
	2012
发表期刊	Solid State Communications
ISSN	0038-1098
卷号	152 期号:14 页码:1244-1248
摘要	In this work, we have probed the structural, electronic, and magnetic properties of the (111) surface of rocksalt (RS) VPo. The first-principles full-potential linearized augmented plane-wave method is used. Bulk VPo is found to be a half-metallic ferromagnet at equilibrium lattice constant (0.59 nm) with a total spin magnetic moment of 3.0 mu(B) per formula unit. At the same equilibrium lattice constant, the V-terminated (111) surface preserves the half-metallic characteristics of the bulk VPo, however, the surface states destroy the gap in the minority spin band of the Po-terminated (111) surface. We also discuss the surface stability. (C) 2012 Elsevier Ltd. All rights reserved.
部门归属	[al-zyadi, jabbar m. khalaf; gao, g. y.; yao, kai-lun] huazhong univ sci & technol, sch phys, wuhan 430074, peoples r china. [al-zyadi, jabbar m. khalaf; gao, g. y.; yao, kai-lun] huazhong univ sci & technol, wuhan natl high magnet field ctr, wuhan 430074, peoples r china. [al-zyadi, jabbar m. khalaf] univ basrah, coll educ, dept phys, basrah, iraq. [yao, kai-lun] chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china.;gao, gy (reprint author), huazhong univ sci & technol, sch phys, wuhan 430074, peoples r china.;jabbar_alzyadi@yahoo.com; guoying_gao@mail.hust.edu.cn
关键词	Electronic Band Structure Magnetic Properties Half-metallic Ferromagnetism First-principles Calculation Ferromagnetism Stability Cr Temperature
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/59883
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	J. M. K. Al-zyadi,G. Y. Gao,K. L. Yao. First-principles study on the (111) surface of half-metallic rocksalt VPo[J]. Solid State Communications,2012,152(14):1244-1248.
APA	J. M. K. Al-zyadi,G. Y. Gao,&K. L. Yao.(2012).First-principles study on the (111) surface of half-metallic rocksalt VPo.Solid State Communications,152(14),1244-1248.
MLA	J. M. K. Al-zyadi,et al."First-principles study on the (111) surface of half-metallic rocksalt VPo".Solid State Communications 152.14(2012):1244-1248.