First-principles calculations of structural, elastic and electronic properties of Ni2MnZ (Z = Al, Ga and In) Heusler alloys

被引：93

作者：

Rached, H. ^{[1
]}

Rached, D. ^{[1
]}

Khenata, R. ^{[1
,2
]}

Reshak, Ali H. ^{[3
]}

Rabah, M. ^{[1
]}

机构：

[1] Univ Djillali Liabes Sidi Bel Abbes, Lab Mat Magnet, Dept Phys, Fac Sci, Sidi Bel Abbes 22000, Algeria

[2] Ctr Univ Mascara, Lab Phys Quant & Modelisat Math Mat, Mascara 29000, Algeria

[3] Univ S Bohemia, Inst Phys Biol, Inst Syst Biol & Ecol, Acad Sci, Nove Hrady 37333, Czech Republic

来源：

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS | 2009年 / 246卷 / 07期

关键词：

SPIN INJECTION; MAGNETIC ORDER; NI2MNGA; TEMPERATURE; INTERFACE;

D O I：

10.1002/pssb.200844400

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We have performed ab-initio density-functional theory self-consistent calculations using the full-potential linear muffin-tin orbital method within local spin-density approximation to study the electronic and magnetic properties of Ni(2)MnZ (Z = Al, Ga and In) in L2(1) structure. The magnetic phase stability is determined from the total energy calculations for both the nonmagnetic (NM) and magnetic (M) phases. The theoretical calculations clearly indicate that at both ambient and high pressures, the magnetic phase is more stable than the nonmagnetic phase. The elastic constants at equilibrium are also determined. We derived the bulk and shear moduli, Young's modulus, and Poisson's ratio. The Debye temperature of Ni(2)MnZ was estimated from the average sound velocity. (C) 2009 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

引用

页码：1580 / 1586

页数：7

共 32 条

[1] A SIMPLIFIED METHOD FOR CALCULATING DEBYE TEMPERATURE FROM ELASTIC CONSTANTS [J].