Effect of Electron Correlations on the Electronic Structure and Magnetic Properties of the Full Heusler Alloy Mn2NiAl

IF 2.6 4区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR

Magnetochemistry Pub Date : 2023-07-17 DOI:10.3390/magnetochemistry9070185

Evgeniy D. Chernov, A. Lukoyanov

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引用次数: 2

Abstract

In this theoretical study, we investigate the effect of electron correlations on the electronic structure and magnetic properties of the full Heusler alloy Mn2NiAl in the framework of first-principles calculations. We investigate the electron correlation effect as employed within hybrid functional (HSE) and also within the DFT+U method with varied values of parameters between 0.9 and 6 eV. The XA-crystal structure was investigated with antiferromagnetic orderings of the magnetic moments of the manganese. It was found that with a growth of the Coulomb interaction parameter, the manganese ions magnetic moment increases, and it reaches the value of 4.15–4.46 μB per Mn. In addition, the total magnetic moment decreases because of the AFM ordering of the Mn ions and a small magnetic moment of Ni. The calculated total magnetic value agrees well with recent experiments demonstrating a low value of magnetization. This experimental value is most closely reproduced for the moderate values of the Coulomb parameter, also calculated in constrained LDA, while previous DFT studies substantially overestimated this value. It is also worth noticing that for all values of the Coulomb interaction parameter, this compound remains metallic in its electronic structure in agreement with transport measurements.

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电子关联对全Heusler合金Mn2NiAl电子结构和磁性能的影响

在这项理论研究中，我们在第一性原理计算的框架内研究了电子关联对全Heusler合金Mn2NiAl的电子结构和磁性能的影响。我们研究了在杂化泛函（HSE）和DFT+U方法中使用的电子相关效应，参数值在0.9和6eV之间变化。XA晶体结构是用锰磁矩的反铁磁排序来研究的。研究发现，随着库仑相互作用参数的增大，锰离子的磁矩增大，达到每Mn 4.15–4.46μB。此外，由于Mn离子的AFM有序化和Ni的小磁矩，总磁矩减小。计算出的总磁值与最近的实验一致，表明磁化强度值较低。这个实验值最接近于库仑参数的中等值，也在约束LDA中计算，而之前的DFT研究大大高估了这个值。同样值得注意的是，对于库仑相互作用参数的所有值，这种化合物在其电子结构中保持金属性，这与输运测量结果一致。

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

Magnetochemistry Chemistry-Chemistry (miscellaneous)

CiteScore

3.90

自引率

11.10%

发文量

145

审稿时长

11 weeks

期刊介绍： Magnetochemistry (ISSN 2312-7481) is a unique international, scientific open access journal on molecular magnetism, the relationship between chemical structure and magnetism and magnetic materials. Magnetochemistry publishes research articles, short communications and reviews. Our aim is to encourage scientists to publish their experimental and theoretical results in as much detail as possible. Therefore, there is no restriction on the length of the papers. The full experimental details must be provided so that the results can be reproduced.