First Principles Calculations of Co2MSi (M=Cr, Mn, Fe) Heusler Alloys

Q3 Engineering

Journal of Applied Research and Technology Pub Date : 2022-07-01 DOI:10.22201/icat.24486736e.2022.20.3.780

Ashish Pathak, R. Sankarasubramanian

引用次数: 0

Abstract

The present work describes the electronic structure, magnetic and elastic properties of ordered Co2MSi (M = Cr, Mn, Fe) Heusler alloys in L21 structure calculated using density functional theory within generalized gradient approximation. The calculated band structures, density of states and magnetic moments have been discussed. The magnetic moment values obtained in present study follow the Slater-Pauling rule. A small band gap in the minority band structure at the Fermi level suggests half-metallicity. Hundred percentage spin polarization in this ordered structure implies that these materials possess ferromagnetism. All the three materials satisfy stability criteria in terms of elastic constants and are predicted to have ductile behaviour based on the ratio of shear to bulk modulus.

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Co2MSi（M=Cr，Mn，Fe）Heusler合金的第一性原理计算

本文描述了用密度泛函理论在广义梯度近似下计算L21结构中有序Co2MSi (M = Cr, Mn, Fe) Heusler合金的电子结构、磁性和弹性。讨论了计算得到的能带结构、态密度和磁矩。本研究得到的磁矩值符合Slater-Pauling规则。在费米能级的少数能带结构中，一个小的带隙表明了半金属性。在这个有序结构中，100%的自旋极化意味着这些材料具有铁磁性。这三种材料都满足弹性常数方面的稳定准则，并根据剪切与体积模量的比值预测具有延性。

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

Journal of Applied Research and Technology 工程技术-工程：电子与电气

CiteScore

1.50

自引率

0.00%

发文量

审稿时长

6-12 weeks

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