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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
Source PublicationJournal of Magnetism and Magnetic Materials
ISSN0304-8853
Volume330Pages:1-5
AbstractIn 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.
description.department[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
KeywordRocksalt Structure Vpo First-principles Calculation Half-metallicity Surface Ferromagnetism
URL查看原文
Language英语
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/71138
Collection中国科学院金属研究所
Recommended Citation
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.
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