Magnetic properties and origin of the half-metallicity of Ti2MnZ (Z=Al, Ga, In, Si, Ge, Sn) Heusler alloys with the Hg2CuTi-type structure

被引：51

作者：

Fang, Qing-Long ^{[1
]}

Zhang, Jian-Min ^{[1
]}

Xu, Ke-Wei ^{[2
]}

机构：

[1] Shaanxi Normal Univ, Coll Phys & Informat Technol, Xian 710062, Shaanxi, Peoples R China

[2] Xi An Jiao Tong Univ, State Key Lab Mech Behav Mat, Xian 710049, Shaanxi, Peoples R China

来源：

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS | 2014年 / 349卷

基金：

中国国家自然科学基金;

关键词：

Heusler alloy; Half-metallic; Magnetic properties; First-principles; INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; BAND-STRUCTURE; METALS; CO; FERRIMAGNETISM; 1ST-PRINCIPLE; TRANSITION; COMPOUND; FE;

D O I：

10.1016/j.jmmm.2013.08.030

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Using the first-principles calculations within density functional theory, we investigate the magnetic properties and electronic structures of the Ti(2)MnZ (Z=Al, Ga, In, Si, Ge, Sn) alloys with the Hg2CuTi-type structure. The Ti(2)MnZ (Z=Al, Ga, In, Si, Ge, Sn) are found to be half-metallic ferrimagnets. The total magnetic moments (mu(t)) of the Ti(2)MnZ alloys are calculated to be 0 for Z=Al, Ga, In and 1 for Z=Si, Ge, Sn, linearly scaled with the total number of valence electrons (Z(t)) by mu(r)=Z(r)-18. The origin of the band gap for these half-metallic alloys is well understood. We expect our results to trigger further experimental interest in these alloys. (C) 2013 Elsevier B.V. All rights reserved.

引用

页码：104 / 108

页数：5

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