Theoretical investigation of the electronic structures and magnetic properties of the bulk and surface (001) of the quaternary Heusler alloy NiCoMnGa

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	Theoretical investigation of the electronic structures and magnetic properties of the bulk and surface (001) of the quaternary Heusler alloy NiCoMnGa
	J. M. K.; Gao Al-zyadi, G. Y.; Yao, K. L.
	2015
发表期刊	Journal of Magnetism and Magnetic Materials
ISSN	0304-8853
卷号	378 页码:1-6
摘要	In this paper, we study the electronic structures, magnetic properties, and half-metallicity of the bulk and (001) surface of Heusler alloy NiCoMnGa. Our first-principles calculations exhibit that, within the generalized gradient approximation (GGA) of the electronic exchange-correlation functional, the quaternary Heusler alloy NiCoMnGa is a half-metallic ferromagnet at the equilibrium lattice constant of 5.795 angstrom with a total spin magnetic moment of 5 mu(B) per formula unit. The calculated total atomic magnetic moment follows the Slater-Pauling rule. At the same equilibrium lattice constant the half-metallicity confirmed in the bulk NiCoMaGa, is destroyed at both MnGa- and NiCo-terminated (001) surfaces and subsurfaces. Based on the magnetic property calculations, the magnetic moments of Co, Mn, and Ga atoms at the NiCo- and MaGa-terminated surfaces increase with respect to the corresponding bulk values while the atomic magnetic moment of Ni at the NiCo-terminated surface decreases. (C) 2014 Elsevier B.V. All rights reserved
部门归属	[al-zyadi, jabbar m. khalaf] univ basrah, coll educ, dept phys, basrah 6100, iraq. [gao, g. y. ; yao, kai-lun] huazhong univ sci & technol, sch phys, wuhan 430074, peoples r china. [gao, g. y. ; yao, kai-lun] huazhong univ sci & technol, wuhan natl high magnet field ctr, wuhan 430074, peoples r china. [yao, kai-lun] chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china. ; al-zyadi, jmk (reprint author), univ basrah, coll educ, dept phys, basrah 6100, iraq. ; jabbar_alzyadi@yahoo.com
关键词	Quaternary-heusler Alloy Half-metal Electronic Structures First-principles Ternary 1st-principles Spintronics Systems Phases
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/321006/73760
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	J. M. K.,Gao Al-zyadi, G. Y.,Yao, K. L.. Theoretical investigation of the electronic structures and magnetic properties of the bulk and surface (001) of the quaternary Heusler alloy NiCoMnGa[J]. Journal of Magnetism and Magnetic Materials,2015,378:1-6.
APA	J. M. K.,Gao Al-zyadi, G. Y.,&Yao, K. L..(2015).Theoretical investigation of the electronic structures and magnetic properties of the bulk and surface (001) of the quaternary Heusler alloy NiCoMnGa.Journal of Magnetism and Magnetic Materials,378,1-6.
MLA	J. M. K.,et al."Theoretical investigation of the electronic structures and magnetic properties of the bulk and surface (001) of the quaternary Heusler alloy NiCoMnGa".Journal of Magnetism and Magnetic Materials 378(2015):1-6.