Study of structural, elastic, electronic, optical and magnetic properties of Heusler Mn2NiAl: Ab initio calculations

IF 1.8 4区物理与天体物理 Q3 PHYSICS, APPLIED

Modern Physics Letters B Pub Date : 2023-11-27 DOI:10.1142/s0217984924500817

Y. El Krimi, R. Masrour

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引用次数: 0

Abstract

In this paper, we will investigate the structural, electronic, mechanical, magnetic and optical properties of Heusler Mn2NiAl (MNA) compound using the Perdew–Burke–Ernzerhof generalized gradient approximation (PBE-GGA) of the full potential linearized augmented plane-wave method for exchange and use correlations, modified Becke–Johnson and GGA+U Hubbard parameter. The calculated band structure (BS) and density of states (DOS) of MNA showed a metallic (GGA), nearly half-metallic (mBJ) and half metallic (GGA+U) behavior. Moreover, the magnetic computed magnetic moments by GGA+U are higher compared to GGA and mBJ results. Bulk modulus, shear modulus, Voigt and Reuss polycrystalline elastic modulus, Debye temperature, sound velocities, the melting temperatures, [Formula: see text] ratio, Young’s modulus and Poisson’s ratio were obtained. The elastic anisotropy of MNA alloy was analyzed using 2D and 3D figures of directional dependence of Poisson’s ratio, shear modulus, linear compressibility and Young’s modulus. Studies have shown that the Heusler material MNA has magnetic and anisotropic properties and is mechanically stable.

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Heusler Mn2NiAl 的结构、弹性、电子、光学和磁学特性研究： Ab initio 计算

本文将利用全电势线性化增强平面波方法的 Perdew-Burke-Ernzerhof 广义梯度近似（PBE-GGA）、交换和使用相关性、修正的 Becke-Johnson 和 GGA+U Hubbard 参数，研究 Heusler Mn2NiAl（MNA）化合物的结构、电子、力学、磁学和光学性质。计算得到的 MNA 带状结构（BS）和状态密度（DOS）显示出金属（GGA）、近半金属（mBJ）和半金属（GGA+U）行为。此外，与 GGA 和 mBJ 结果相比，GGA+U 计算出的磁矩更高。研究还获得了块体模量、剪切模量、Voigt 和 Reuss 聚晶弹性模量、Debye 温度、声速、熔化温度、[公式：见正文]比、杨氏模量和泊松比。利用泊松比、剪切模量、线性压缩性和杨氏模量的方向依赖性的二维和三维图分析了 MNA 合金的弹性各向异性。研究表明，Heusler 材料 MNA 具有磁性和各向异性，并且机械性能稳定。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Modern Physics Letters B 物理-物理：凝聚态物理

CiteScore

3.70

自引率

10.50%

发文量

235

审稿时长

5.9 months

期刊介绍： MPLB opens a channel for the fast circulation of important and useful research findings in Condensed Matter Physics, Statistical Physics, as well as Atomic, Molecular and Optical Physics. A strong emphasis is placed on topics of current interest, such as cold atoms and molecules, new topological materials and phases, and novel low-dimensional materials. The journal also contains a Brief Reviews section with the purpose of publishing short reports on the latest experimental findings and urgent new theoretical developments.