Electronic structures, magnetic properties and half-metallicity in Heusler alloys Zr2CoZ (Z=Al, Ga, In, Sn)

被引：45

作者：

Yan, Peng-Li ^{[1
]}

Zhang, Jian-Min ^{[1
]}

Xu, Ke-Wei ^{[2
]}

机构：

[1] Shaanxi Normal Univ, Coll Phys & Informat Technol, Xian 710119, Shaanxi, Peoples R China

[2] Xian Univ Arts & Sci, Coll Phys & Mech & Elect Engn, Xian 710065, Shaanxi, Peoples R China

来源：

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS | 2015年 / 391卷

基金：

中国国家自然科学基金;

关键词：

Zr-based Heusler alloy; Electronic structures; Magnetic properties; Half-metallicity; First-principles; INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; COMPOUND; 1ST-PRINCIPLES; FERRIMAGNETISM; TRANSITION; METALS;

D O I：

10.1016/j.jmmm.2015.04.101

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The electronic structures, magnetic properties, and half-metallicity of full-Heusler alloys Zr(2)CoZ (Z=Al, Ga, In, Sn) with the Hg2CuTi-type structure have been studied by using the first-principles projector augmented wave (PAW) potential within the generalized gradient approximation (GGA). The Zr(2)CoZ (Z=Al, Ga, In, Sn) are found to be half-metallic ferrimagnets within a certain range of the lattice constant. The total magnetic moments (mu(t)) of the Zr(2)CoZ alloys are calculated to be 2 for Z=Al, Ga, In and 3 for Z=Sn, linearly scaled with the total number of valence electrons (Z(t)) by mu(t) = Z(t) - 18. The origin of the band gap for these half-metallic alloys is well understood. These new Zr-based Heusler alloys are the ideal candidates for spintronic devices. (C) 2015 Elsevier B.V. All rights reserved.

引用

页码：43 / 48

页数：6

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