Magnetism in the new full-Heusler compound, Zr2CoAl: A first-principles study

被引：66

作者：

Birsan, A. ^{[1
,2
]}

机构：

[1] Natl Inst Mat Phys, Magurele 077125, Romania

[2] Univ Bucharest, Fac Phys, Magurele 077125, Romania

来源：

CURRENT APPLIED PHYSICS | 2014年 / 14卷 / 11期

关键词：

Heusler compound; Zr2CoAl; Half metallic ferromagnet; Magnetic properties; GENERALIZED GRADIENT APPROXIMATION;

D O I：

10.1016/j.cap.2014.08.009

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The electronic structure and magnetic properties of Zr2CoAl bulk material were investigated within the Density Functional Theory (DFT) framework. The material, basically a complete spin polarized half-metallic ferromagnet in the ground state, crystallizes in the ordered full-Heusler inverse structure (Hg2CuTi-type structure). The energy band gap, localized in minority spin channel is 0.48 eV at equilibrium lattice parameter, 6.54 angstrom. The total magnetic moment calculated, equal to 2 mu(B)/f.u., is an integral, in agreement with the Slater-Pauling curve for full-Heusler alloys. (C) 2014 Elsevier B.V. All rights reserved.

引用

页码：1434 / 1436

页数：3

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