Prediction of the structural and magnetic properties of the all-d-metal Heusler alloys Ni–Mn–Cr

IF 2.1 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications Pub Date : 2024-07-26 DOI:10.1016/j.ssc.2024.115642

Changshuang Jiang

引用次数: 0

Abstract

In this work, all-d metal Heusler alloys Ni–Mn–Cr were predicted by first principles. Their structure, magnetism, tetragonal distortion and electronic properties were studied. The cubic groud state structures of Ni₂MnCr and NiMnCr₂ are XA type, and that of NiMn₂Cr is L2₁ type. All of them have magnetism. The change of their lattice constants is closely related to the covalent radius of atoms. Ni₂MnCr has a stable tetragonal phase and may undergo martensitic transition. NiMn₂Cr has a lower energy tetragonal phase, but is dynamically unstable. The equilibrium volumes of the two compounds expand through tetragonal distortion. NiMnCr₂ does not have a lower energy tetragonal phase. In the tetragonal distortion, the atomic magnetic moments are influnced by the interatomic distance and the magnetic moments of neighboring atoms. The origin of the tetragonal distortion and magnetic properties was discussed in terms of the electronic density of states.

查看原文本刊更多论文

全 D 金属 Heusler 合金 Ni-Mn-Cr 的结构和磁性能预测

在这项研究中，通过第一原理预测了全 D 金属 Heusler 合金 Ni-Mn-Cr 。研究了它们的结构、磁性、四方畸变和电子特性。Ni2MnCr 和 NiMnCr2 的立方态结构为 XA 型，NiMn2Cr 的立方态结构为 L21 型。它们都具有磁性。它们的晶格常数的变化与原子的共价半径密切相关。Ni2MnCr 具有稳定的四方相，并可能发生马氏体转变。NiMn2Cr 具有能量较低的四方相，但在动力学上不稳定。这两种化合物的平衡体积会因四方畸变而扩大。NiMnCr2 没有较低能量的四方相。在四方畸变中，原子磁矩受原子间距离和相邻原子磁矩的影响。从电子态密度的角度讨论了四方畸变和磁性的起源。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

求助全文

约1分钟内获得全文求助全文

来源期刊

Solid State Communications 物理-物理：凝聚态物理

CiteScore

3.40

自引率

4.80%

发文量

287

审稿时长

51 days

期刊介绍： Solid State Communications is an international medium for the publication of short communications and original research articles on significant developments in condensed matter science, giving scientists immediate access to important, recently completed work. The journal publishes original experimental and theoretical research on the physical and chemical properties of solids and other condensed systems and also on their preparation. The submission of manuscripts reporting research on the basic physics of materials science and devices, as well as of state-of-the-art microstructures and nanostructures, is encouraged. A coherent quantitative treatment emphasizing new physics is expected rather than a simple accumulation of experimental data. Consistent with these aims, the short communications should be kept concise and short, usually not longer than six printed pages. The number of figures and tables should also be kept to a minimum. Solid State Communications now also welcomes original research articles without length restrictions. The Fast-Track section of Solid State Communications is the venue for very rapid publication of short communications on significant developments in condensed matter science. The goal is to offer the broad condensed matter community quick and immediate access to publish recently completed papers in research areas that are rapidly evolving and in which there are developments with great potential impact.