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 UGa2. Further, the method is applied to UFe12 and UFe10Si2 ferromagnets. The calculated positive uniaxial magnetic anisotropy together with negative enthalpy of formation for UFe10Si2 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 UFe10Si2.