Effect of Electron Correlations on the Electronic Structure and Magnetic Properties of the Full Heusler Alloy Mn2NiAl
Электронный научный архив УРФУ
Информация об архиве | Просмотр оригинала| Поле | Значение | |
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Effect of Electron Correlations on the Electronic Structure and Magnetic Properties of the Full Heusler Alloy Mn2NiAl
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| Автор |
Chernov, E. D.
Lukoyanov, A. V. |
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| Тематика |
DFT
ELECTRON CORRELATIONS ELECTRONIC STRUCTURE HEUSLER ALLOYS MAGNETIC MOMENTS |
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| Описание |
In this theoretical study, we investigate the effect of electron correlations on the electronic structure and magnetic properties of the full Heusler alloy Mn (Formula presented.) NiAl 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 (Formula presented.) 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. © 2023 by the authors.
Russian Academy of Sciences, РАН; Russian Science Foundation, RSF: 22-22-20109 The research was supported by the Russian Science Foundation, project no. 22-22-20109 (https://rscf.ru/en/project/22-22-20109/, M.N. Mikheev Institute of Metal Physics of Ural Branch of Russian Academy of Sciences). |
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| Дата |
2024-04-05T16:30:27Z
2024-04-05T16:30:27Z 2023 |
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| Тип |
Article
Journal article (info:eu-repo/semantics/article) |info:eu-repo/semantics/publishedVersion |
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| Идентификатор |
Chernov, E & Lukoyanov, A 2023, 'Effect of Electron Correlations on the Electronic Structure and Magnetic Properties of the Full Heusler Alloy Mn2NiAl', Magnetochemistry, Том. 9, № 7, 185. https://doi.org/10.3390/magnetochemistry9070185
Chernov, E., & Lukoyanov, A. (2023). Effect of Electron Correlations on the Electronic Structure and Magnetic Properties of the Full Heusler Alloy Mn2NiAl. Magnetochemistry, 9(7), [185]. https://doi.org/10.3390/magnetochemistry9070185 2312-7481 Final All Open Access, Gold https://www.scopus.com/inward/record.uri?eid=2-s2.0-85166410500&doi=10.3390%2fmagnetochemistry9070185&partnerID=40&md5=7e53d20398eddbda5e36f58d87b0e457 https://www.mdpi.com/2312-7481/9/7/185/pdf?version=1689596787 http://elar.urfu.ru/handle/10995/130687 10.3390/magnetochemistry9070185 85166410500 001039471000001 |
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| Язык |
en
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| Связанные ресурсы |
info:eu-repo/grantAgreement/RSF//22-22-20109
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| Права |
Open access (info:eu-repo/semantics/openAccess)
cc-by https://creativecommons.org/licenses/by/4.0/ |
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| Формат |
application/pdf
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| Издатель |
Multidisciplinary Digital Publishing Institute (MDPI)
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| Источник |
Magnetochemistry
Magnetochemistry |
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