Large Uniaxial Magnetic Anisotropy of Hexagonal Fe-Hf-Sb Alloys

Kývala, Lukáš; Tchaplianka, M; Shick, A. B.; Khmelevskyi, Sergii; Legut, Dominik

doi:10.3390/cryst10060430

Cited by 2 publications

(1 citation statement)

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“…We estimate the structural stability of UFe calculating the enthalpy of formation , , where E is the LSDA total energy of the UFe , is the chemical potential of element i and is the quantity of element i in the compound 35 . The standard convention is to take the chemical potential of each species to be the DFT total energy of the elemental Fe and -U ground state.…”

Section: Resultsmentioning

confidence: 99%

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

Shick

Halevy

Tchaplianka

et al. 2023

Sci Rep

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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$${}_2$$ 2 . Further, the method is applied to UFe$$_{12}$$ 12 and UFe$${}_{10}$$ 10 Si$${}_2$$ 2 ferromagnets. The calculated positive uniaxial magnetic anisotropy together with negative enthalpy of formation for UFe$${}_{10}$$ 10 Si$${}_2$$ 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$${}_{10}$$ 10 Si$${}_2$$ 2 .

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