Insight into half-metallicity, spin-polarization and mechanical properties of L21 structured MnY2Z (Z = Al, Si, Ga, Ge, Sn, Sb) Heusler alloys

被引：60
|
作者：
Yousuf, Saleem [1 ]
Gupta, Dinesh C. [1 ]
机构：
[1] Jiwaji Univ, Sch Studies Phys, Condensed Matter Theory Grp, Gwalior 474011, MP, India
来源：
JOURNAL OF ALLOYS AND COMPOUNDS | 2018年 / 735卷
关键词：
Heusler alloys; Half-metal; Ferromagnetic alloys; Electronic structure; Mechanical properties; THERMOELECTRIC PROPERTIES; QUATERNARY; TEMPERATURE; TRANSPORT; PRESSURE; SC; CR; MN; FE; TI;
D O I：
10.1016/j.jallcom.2017.11.239
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
We have investigated electronic structure, magnetism and mechanical properties of L2(1) structured Heusler alloys within the framework of First-principles method. Highly spin-polarized calculations are used to analyze the structural phase stability, magnetism, mechanical behavior of MnY(2)Z alloys. Present work aims to investigate their ferromagnetism and extent of spin-polarization at the Fermi level. Ground state properties reveal lowest energy and optimized lattice parameters in Fm-3m stable phase structure. The electronic structure descript half-metallic character having 100% spin-polarization and localized Mn magnetic moments. The study of bonding characteristics reveals the existence of ionic as well as covalent nature of bonding. The significant elastic properties, like bulk modulus, shear modulus, Young's modulus and the Poisson's ratio are determined by applying the Voigt-Reuss-Hill (VRH) approximation. Elastic constants are used to check their mechanical stability and nature of bonding in polycrystalline phase where the analysis of Pugh's ratio shows the ductile and anisotropic nature. (C) 2017 Elsevier B.V. All rights reserved.
引用
收藏
页码：1245 / 1252
页数：8
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