Investigation of the bonding and magnetic properties of U3Cu4Ge4 and structurally related systems

Electronic and magnetic properties of the ferromagnets UCu 2 Ge 2 (122), UGe 2 (122), and of the newly found U 3 Cu 4 Ge 4 (344) intermetallic system 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) leading to suggest comparative influences between electronic effects of the hybridisation as with respect to the structural changes when the constituents of (122) and (12) are built within U 3 Cu 4 Ge 4 . From the spin-only magnetic results the important contribution of the orbital effects is analysed.