First-principles investigation of the structural and electronic properties of bulk full-Heusler alloy Mn2CoSn and its (001) surface

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	First-principles investigation of the structural and electronic properties of bulk full-Heusler alloy Mn2CoSn and its (001) surface
	J. M. K. Al-Zyadi; G. Y. Gao; K. L. Yao
	2013
发表期刊	Journal of Alloys and Compounds
ISSN	0925-8388
卷号	565 页码:17-21
摘要	In this paper, the first-principles calculations have been performed to study the electronic and magnetic properties of the bulk and (001) surface of Mn2CoSn. The bulk Mn2CoSn Heusler alloy is found to be a half-metallic ferrimagnet with a total magnetic moment of 3.0 mu(B) per formula unit at the equilibrium lattice constant of 5.85 angstrom. The full-Heusler alloy displays a Slater-Pauling demeanor and the total magnetic moment (M-tot) with the total number of valence electrons (Z(tot)) complying the rule M-tot (Z(tot) - 24). Investigating the electronic density of states, we discover that the half-metallicity confirmed in the bulk Mn2CoSn is destroyed at both the Mn(2) Sn-and Mn(1) Co-terminated (001) surfaces. Moreover, we find the atomic magnetic moments at the Mn(2) Sn-terminated (001) surface are increased compared to those of the bulk Mn2CoSn, while they increase at the Mn(1) Co-terminated (001) surface. Interestingly, the spin state of Mn(1) atom is turned from low-spin state to high-spin state at the Mn(1) Co-terminated (001) surface, which makes Mn2CoSn full-Heusler alloy a promising candidate for spintronic applications. (C) 2013 Elsevier B.V. All rights reserved.
部门归属	[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 magnet field ctr, wuhan 430074, peoples r china. [al-zyadi, jabbar m. khalaf] univ basrah, coll educ, dept phys, basrah 61001, 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
关键词	Mn2cosn Heusler Compound Cuhg2ti Structure Half-metallicity Lsda Half-metallic Ferromagnetism Magnetic-properties Spin Polarization Compound Temperature Prediction Transport Systems Ga Ge
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/321006/71136
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	J. M. K. Al-Zyadi,G. Y. Gao,K. L. Yao. First-principles investigation of the structural and electronic properties of bulk full-Heusler alloy Mn2CoSn and its (001) surface[J]. Journal of Alloys and Compounds,2013,565:17-21.
APA	J. M. K. Al-Zyadi,G. Y. Gao,&K. L. Yao.(2013).First-principles investigation of the structural and electronic properties of bulk full-Heusler alloy Mn2CoSn and its (001) surface.Journal of Alloys and Compounds,565,17-21.
MLA	J. M. K. Al-Zyadi,et al."First-principles investigation of the structural and electronic properties of bulk full-Heusler alloy Mn2CoSn and its (001) surface".Journal of Alloys and Compounds 565(2013):17-21.