Chemical bonding and magnetism in the ternary germanides UT2Ge2 (T = 3d transition metal) from local spin density functional calculations

Abstract

The electronic and magnetic structures of UT2Ge2 (T = Mn, Fe, Co, Ni, Cu) germanides 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 propose a mechanism for the evolution of bonding within the series. The magnetic properties and orders of all compounds are discussed from spin-only as well as from spin-orbit coupling calculations.