First-principles study on the half-metallicity of full-Heusler alloy Co2VGa (111) surface

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	First-principles study on the half-metallicity of full-Heusler alloy Co2VGa (111) surface
	H. P. Han; G. Y. Gao; K. L. Yao
	2012
发表期刊	Journal of Applied Physics
ISSN	0021-8979
卷号	111 期号:9
摘要	A recent experimental study indicates that full-Heusler alloy Co2VGa exhibits half-metallic ferromagnetism and the magnetic moment measured at 5 K is independent of high pressure up to 12.1 kbar [T. Kanomata et al. Phys. Rev. B 82, 144415 (2010)]. Using the full potential linearized augmented plane-wave method, we here further investigate the structural, electronic, and magnetic properties of all possible (111) surfaces of Co2VGa. Both structural relaxation and calculated surface energy reveal that Ga-terminated surface is more stable than other terminations. From the analysis of the spin-polarized density of states, we find that the half-metallicity confirmed in bulk Co2VGa is lost at the Co-terminated surface but still maintained at the V- and Ga-terminated surfaces. Moreover, we also find that the atomic magnetic moments at the (111) surfaces are greatly different from the bulk values. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4716183]
部门归属	[han, hongpei; gao, g. y.; yao, k. l.] huazhong univ sci & technol, sch phys, wuhan 430074, peoples r china. [han, hongpei; gao, g. y.; yao, k. l.] huazhong univ sci & technol, wuhan natl high magnet field ctr, wuhan 430074, peoples r china. [han, hongpei] 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.;han, hp (reprint author), huazhong univ sci & technol, sch phys, wuhan 430074, peoples r china.;guoying_gao@mail.hust.edu.cn; klyao@mail.hust.edu.cn
关键词	Magnetic-properties Ferromagnetism Metal
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/59986
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	H. P. Han,G. Y. Gao,K. L. Yao. First-principles study on the half-metallicity of full-Heusler alloy Co2VGa (111) surface[J]. Journal of Applied Physics,2012,111(9).
APA	H. P. Han,G. Y. Gao,&K. L. Yao.(2012).First-principles study on the half-metallicity of full-Heusler alloy Co2VGa (111) surface.Journal of Applied Physics,111(9).
MLA	H. P. Han,et al."First-principles study on the half-metallicity of full-Heusler alloy Co2VGa (111) surface".Journal of Applied Physics 111.9(2012).