Substitution Effects in Spin-Polarized (Cr4-xFex)0.5AC (A = Ge, Si, Al) MAX Phases

IF 2.6 4区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR

Magnetochemistry Pub Date : 2023-05-30 DOI:10.3390/magnetochemistry9060147

N. A. Fedorova, A. V. Kovaleva, J. S. Olshevskaya, Daria A. Ivanova, V. V. Kozak, A. Shubin, A. Tarasov, S. Varnakov, S. Ovchinnikov, E. Moshkina, O. Maximova, P. Avramov, F. Tomilin

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引用次数: 0

Abstract

The use of spintronic devices with a tunable magnetic order on small scales is highly important for novel applications. The MAX phases containing transition metals and/or magnetic ion-substituted lattices attract a lot of attention. In this study, the magnetic and electronic properties of (Cr4-xFex)0.5AC (A = Ge, Si, Al) compounds were predicted and investigated within the density functional theory. It was established that single-substituted (Cr3Fe1)0.5AC (A = Ge, Si, Al) lattices are favorable in terms of energy. An analysis of the magnetic states of the MAX phases demonstrated that their spin order changes upon substitution of iron atoms for chromium ones. It was found that mostly the (Cr4-xFex)0.5GeC and (Cr4-xFex)0.5AlC lattices acquire a ferrimagnetic state in contrast to (Cr4-xFex)0.5SiC for which the ferromagnetic spin order dominates. It was pointed out that the atomic substitution could be an efficient way to tune the magnetic properties of proposed (Cr4-xFex)0.5AC (A = Ge, Si, Al) MAX phases.

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自旋极化（Cr4-xFex）0.5AC（A=Ge，Si，Al）MAX相中的取代效应

在小规模上使用具有可调谐磁序的自旋电子器件对于新的应用非常重要。含有过渡金属和/或磁性离子取代晶格的MAX相引起了人们的广泛关注。在本研究中，用密度泛函理论预测和研究了（Cr4-xFex）0.5AC（A=Ge，Si，Al）化合物的磁性和电子性质。单取代（Cr3Fe1）0.5AC（A=Ge，Si，Al）晶格在能量方面是有利的。对MAX相的磁性态的分析表明，当铁原子取代铬原子时，它们的自旋顺序发生了变化。发现大多数（Cr4-xFex）0.5GeC和（Cr4-xMex）0.5AlC晶格获得了铁磁状态，而（Cr4-x Fex）0.5 SiC的铁磁自旋顺序占主导地位。指出原子取代可以有效地调节所提出的（Cr4-xFex）0.5AC（A=Ge，Si，Al）MAX相的磁性能。

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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.