First-principles investigation of the electronic structure and magnetism of Heusler alloys CoMnSb and Co(2)MnSb

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	First-principles investigation of the electronic structure and magnetism of Heusler alloys CoMnSb and Co(2)MnSb
	H. M. Huang; S. J. Luo; K. L. Yao
	2011
发表期刊	Physica B-Condensed Matter
ISSN	0921-4526
卷号	406 期号:8 页码:1368-1373
摘要	The spin-polarized electronic band structures, density of states (DOS), and magnetic properties of Co-Mn-based Heusler alloys CoMnSb and Co(2)MnSb have been studied by first-principles method. The calculations were performed by using the full-potential linearized augmented plane wave (FP-LAPW) within the spin-polarized density functional theory and generalized gradient approximation (GGA). Calculated electronic band structures and the density of states are discussed in terms of the contribution of Co 3d(7)4s(2), Mn 3d(5)4s(2), and Sb 5s(2)5p(3) partial density of states and the spin magnetic moments were also calculated. The results reveal that both CoMnSb and Co(2)MnSb have stable ferromagnetic ground state. They are ideal half-metallic (HM) ferromagnet at their equilibrium lattice constants. The calculated total spin magnetic moments are 3 mu(B) for CoMnSb and 6 mu(B) for Co(2)MnSb per unit cell, which agree with the Slater-Pauling rule quite well. (C) 2011 Elsevier B.V. All rights reserved.
部门归属	[huang, h. m.; luo, s. j.] hubei univ automot technol, sch sci, shiyan 442002, peoples r china. [yao, k. l.] huazhong univ sci & technol, sch phys, wuhan 430074, peoples r china. [yao, k. l.] chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china.;huang, hm (reprint author), hubei univ automot technol, sch sci, shiyan 442002, peoples r china;smilehhm@163.com
关键词	First-principles Magnetic Properties Half-metallic Properties Half-metallic Ferrimagnetism Thin-films Co(2)Mnz z Ga Ge Al Si Sn Prediction Phase
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文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/30408
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	H. M. Huang,S. J. Luo,K. L. Yao. First-principles investigation of the electronic structure and magnetism of Heusler alloys CoMnSb and Co(2)MnSb[J]. Physica B-Condensed Matter,2011,406(8):1368-1373.
APA	H. M. Huang,S. J. Luo,&K. L. Yao.(2011).First-principles investigation of the electronic structure and magnetism of Heusler alloys CoMnSb and Co(2)MnSb.Physica B-Condensed Matter,406(8),1368-1373.
MLA	H. M. Huang,et al."First-principles investigation of the electronic structure and magnetism of Heusler alloys CoMnSb and Co(2)MnSb".Physica B-Condensed Matter 406.8(2011):1368-1373.