Magnetism of UT 2Si 2 compounds: Effect of the orbital polarization correction

Abstract

Two different ways to deal with correlations in localized f-electron systems in the framework of local spin density functional theory are compared, using new calculations for the series of uranium inter-metallic compounds UT 2 Si 2 (T=Cr,Mn,Fe,Co,Ni,Cu,Ru,Rh,Pd,Os). The strong localization and hence atomic like behaviour of the Uranium 5f band states is taken into account by incorporation of Hund's second rule through an orbital polarization correction (OPC) field. The two OPC methods tested are the L 2 method and the Orbital Hartree Fock method. Results for electronic and magnetic ground-state properties are compared with previous band structure calculations accounting for spin-orbit coupling only, as well as with experimental data. Both methods are found to yield a considerable improvement of the theoretical value of the magnetic moments over standard spinpolarized relativistic density functional calculations. Furthermore, other aspects such as the impact of the OPC methods on the calculated density of states are discussed.