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

Abstract

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 .