Itinerant-localized dichotomy in magnetic anisotropic properties of U-based ferromagnets

The electronic structure, spin and orbital magnetic moments, and the magnetic anisotropy energy in selected U-based compounds are investigated making use of the correlated band theory. First, we demonstrate that the LSDA+U approach with exact atomic limit implemented as a combination of the relativi...

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Bibliographic Details
Published in:Scientific reports 2023-02, Vol.13 (1), p.2646-9, Article 2646
Main Authors: Shick, Alexander B., Halevy, Itzhak, Tchaplianka, Maxim, Legut, Dominik
Format: Article
Language:English
Subjects:
639/301/1034
639/301/119
639/301/299
Anisotropy
Approximation
Crystal structure
Humanities and Social Sciences
Intermetallic compounds
Investigations
multidisciplinary
Science
Science (multidisciplinary)
Single crystals
Uranium
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Summary:The electronic structure, spin and orbital magnetic moments, and the magnetic anisotropy energy in selected U-based compounds are investigated making use of the correlated band theory. First, we demonstrate that the LSDA+U approach with exact atomic limit implemented as a combination of the relativistic density functional theory with the Anderson impurity model provides a good quantitative description for UGa 2 . Further, the method is applied to UFe 12 and UFe 10 Si 2 ferromagnets. The calculated positive uniaxial magnetic anisotropy together with negative enthalpy of formation for UFe 10 Si 2 make it as a candidate for the magnetically hard materials. Our studies suggest a viable route for further development of the rare-earth-lean permanent magnets by replacing a part of U atoms by some rare-earth like Sm in UFe 10 Si 2 .
ISSN:2045-2322
2045-2322
DOI:10.1038/s41598-023-29823-2