Chemical bonding and magnetism in the germanides HT-UCo2Ge2, UGe3 and U3Co4Ge7 from local spin density functional calculations

Abstract

The electronic and magnetic structures of HT-UCo₂Ge₂ (high temperature form), UGe₃ and of the new intermetallic system U₃Co₄Ge₇ are self-consistently calculated within the local spin density functional theory using the augmented spherical wave (ASW) method. The influence of hybridisation on the chemical bonding and magnetic behaviour is discussed from the densities of states (DOS) as well as from the crystal orbital overlap population (COOP) which was recently combined with the ASW method. From this we address the modifications of both chemical bonding characteristics and of magnetic polarisations of uranium and cobalt in HT-UCo₂Ge₂ and UGe₃, these two compounds being considered as the building blocks of U₃Co₄Ge₇.