The half-metallic properties of the (110) and (001) surfaces of rocksalt VPo: A first-principles study

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	The half-metallic properties of the (110) and (001) surfaces of rocksalt VPo: A first-principles study
	J. M. K. Al-Zyadi; G. Y. Gao; K. L. Yao
	2013
发表期刊	Journal of Magnetism and Magnetic Materials
ISSN	0304-8853
卷号	330 页码:1-5
摘要	In this paper, we conduct a theoretical study of the half-metallic properties of the bulk and the (110) and (001) surfaces of rocksalt VPo with an equilibrium lattice constant of 0.59 nm. The calculations are done using the first-principles full-potential linearized augmented plane-wave method based on the density functional theory. We show that both the (110) and (001) surfaces of rocksalt VPo preserve the bulk half-metallicity, and the atomic magnetic moments at both the (110) and (001) surfaces are increased compared to those in bulk VPo. Moreover, by calculating the relaxed surface energies, we assess the surface stability, and find that both (110) and (001) surfaces are not stable in equilibrium conditions, and non-equilibrium growth techniques are required for the realization of rocksalt VPo thin films. (C) 2012 Elsevier B.V. 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 magnetic field ctr, wuhan 430074, peoples r china. [al-zyadi, jabbar m. khalaf] univ basrah, coll educ, dept phys, basra, iraq. [yao, kai-lun] chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china. ; yao, kl (reprint author), huazhong univ sci & technol, sch phys, wuhan 430074, peoples r china. ; jabbar_alzyadi@yahoo.com ; klyao@mail.hust.edu.cn
关键词	Rocksalt Structure Vpo First-principles Calculation Half-metallicity Surface Ferromagnetism
URL	查看原文
语种	英语
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/71138
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. The half-metallic properties of the (110) and (001) surfaces of rocksalt VPo: A first-principles study[J]. Journal of Magnetism and Magnetic Materials,2013,330:1-5.
APA	J. M. K. Al-Zyadi,G. Y. Gao,&K. L. Yao.(2013).The half-metallic properties of the (110) and (001) surfaces of rocksalt VPo: A first-principles study.Journal of Magnetism and Magnetic Materials,330,1-5.
MLA	J. M. K. Al-Zyadi,et al."The half-metallic properties of the (110) and (001) surfaces of rocksalt VPo: A first-principles study".Journal of Magnetism and Magnetic Materials 330(2013):1-5.