First-principles study of properties of Mn2ZnMg alloy

被引：14

作者：

Wei, Xiao-Ping ^{[1
]}

Chu, Shi-Bing ^{[1
]}

Mao, Ge-Yong ^{[1
]}

Deng, Hong ^{[1
]}

Lei, Tao ^{[1
]}

Hu, Xian-Ru ^{[1
]}

机构：

[1] Lanzhou Univ, Dept Phys, Lanzhou 730000, Peoples R China

来源：

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS | 2011年 / 323卷 / 17期

关键词：

Half-metallicity; Electronic structure; Density of states; Spin-orbit coupling; Magnetic property; HALF-METALLIC FERROMAGNETISM; MAGNETIC-PROPERTIES; HEUSLER COMPOUNDS; SEARCH; FERRIMAGNETISM; TRANSPORT; CA; SR; GA; BA;

D O I：

10.1016/j.jmmm.2011.04.009

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We investigate the electronic structures and magnetic properties of Mn2ZnMg compound with Hg2CuTi-type structure using first-principles full-potential local orbital minimum basis calculations. Based on the analysis on the electronic structures, it is demonstrated that the compound is half-metallic antiferromagnet and the compound is favorable to form Hg2CuTi-type structure instead of the conventional L2(1) one. The complicated hybridization among the p and d states dominates mainly the origin of the gap. The Fermi level (E-F) shifts slightly with the lattice parameter changed. Spin-orbit coupling hardly reduces the degree of spin polarization of the density of states at the Fermi level. (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：2295 / 2299

页数：5

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