CHEMICAL BONDING AND MAGNETISM IN THE TERNARY GERMANIDES UT2GE2 (T = 3D TRANSITION-METAL) FROM LOCAL SPIN-DENSITY FUNCTIONAL CALCULATIONS

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) met hod. The influence of hybridisation on the chemical bonding and magnet ic behaviour is discussed from the densities of states (DOS) as well a s from the crystal orbital overlap population (COOP) which was recentl y combined with the ASW method. From this we propose a mechanism for t he 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.