Half-metallicity of bulk and (111) surface for full-Heusler alloy Co2VAl: A density functional study

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	Half-metallicity of bulk and (111) surface for full-Heusler alloy Co2VAl: A density functional study
	H. P. Han; Z. M. Bai; K. L. Yao
	2013
发表期刊	Journal of Alloys and Compounds
ISSN	0925-8388
卷号	576 页码:93-97
摘要	Motivated by the recent experimental synthesis of the bulk and thin films for full-Heusler alloy Co2VAl, we investigate the structural, electronic and magnetic properties of the bulk Co2VAl and its (1 1 1) surfaces based on the density functional theory. The half-metallic ferromagnetism with the magnetic moment of 2.00 mu(B) per formula unit is confirmed in the bulk Co2VAl with L2(1) structure. For the four possible (1 1 1) surfaces, it is shown from the present DOS that the bulk half-metallicity is preserved at V- and Al-terminated surfaces but destroyed by some surface states at Co-V- and Co-Al-terminated surfaces. We also find that the atomic magnetic moments at the (1 1 1) surfaces are greatly different from the bulk values due to the effect of symmetry breaking at the surface. Moreover, the structure relaxation indicates that Al- and V-terminated surfaces are more favorable to the applications of spintronic devices. (C) 2013 Elsevier B.V. All rights reserved.
部门归属	[han, hongpei ; yao, k. l.] huazhong univ sci & technol, sch phys, wuhan 430074, peoples r china. [han, hongpei ; yao, k. l.] huazhong univ sci & technol, wuhan natl high magnet field ctr, wuhan 430074, peoples r china. [han, hongpei ; bai, zhengmin] xuchang univ, coll electroinformat engn, xuchang 461000, 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, sch phys, wuhan 430074, peoples r china. ; hhp102@163.com ; klyao@mail.hust.edu.cn
关键词	Half-metallicity Surface Spintronic Devices First-principles Magnetic-properties Ferromagnets Spintronics
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/321006/71241
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	H. P. Han,Z. M. Bai,K. L. Yao. Half-metallicity of bulk and (111) surface for full-Heusler alloy Co2VAl: A density functional study[J]. Journal of Alloys and Compounds,2013,576:93-97.
APA	H. P. Han,Z. M. Bai,&K. L. Yao.(2013).Half-metallicity of bulk and (111) surface for full-Heusler alloy Co2VAl: A density functional study.Journal of Alloys and Compounds,576,93-97.
MLA	H. P. Han,et al."Half-metallicity of bulk and (111) surface for full-Heusler alloy Co2VAl: A density functional study".Journal of Alloys and Compounds 576(2013):93-97.