Magnetic Properties of Metals and Alloys

A special issue of Magnetochemistry (ISSN 2312-7481). This special issue belongs to the section "Magnetic Materials".

Deadline for manuscript submissions: closed (30 April 2023) | Viewed by 2210

Special Issue Editor


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The State Key Laboratory of Refractories and Metallurgy, Collaborative Innovation Center for Advanced Steels, Wuhan University of Science and Technology, Wuhan 430080, China
Interests: microstructure characterization and material computation

Special Issue Information

Dear Colleagues,

This Special Issue, Magnetic Properties of Metals and Alloys, provides an appropriate forum for the disclosure and discussion of original contributions covering the spectrum of topics ranging from basic magnetism to the application and technology of magnetic materials, especially alloys. For this issue, we encourage the submission of papers presenting in-depth research and discussion of magnetism and magnetic materials from pure experimental to theoretical calculations, preferably in combination. We place emphasis on convincing explanations of the mechanisms by which magnetism affects material properties.

The following aspects of the science and engineering of magnetic materials are of particular interest:

  • Relatively new experimentation and theory as they relate to the understanding of the magnetism of materials.
  • Elucidation of the mechanisms involved in the synthesis and processing of materials, specifically as they relate to the understanding of the properties.
  • Characterization of the structure and magnetism of materials, specifically as they relate to the understanding of the properties.

This Special Issue, Magnetic Properties of Metals and Alloys, welcomes papers that employ theory and/or simulation (or numerical methods) and substantially advance our understanding of the structure and properties of inorganic materials. Such papers should demonstrate relevance to the materials community by, for example, making a comparison with experimental results (in the literature or in the presented study), making testable microstructural or property predictions or elucidating an important phenomenon.

Dr. Tingping Hou
Guest Editor

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Published Papers (1 paper)

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Research

17 pages, 1977 KiB  
Article
Effect of Electron Correlations on the Electronic Structure and Magnetic Properties of the Full Heusler Alloy Mn2NiAl
by Evgeniy D. Chernov and Alexey V. Lukoyanov
Magnetochemistry 2023, 9(7), 185; https://doi.org/10.3390/magnetochemistry9070185 - 17 Jul 2023
Cited by 6 | Viewed by 1549
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 [...] Read more.
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. Full article
(This article belongs to the Special Issue Magnetic Properties of Metals and Alloys)
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