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

Electronic and magnetic properties of the ferromagnets UCu2Ge2 (122), UGe2 (122), and of the newly found U3Cu4Ge4 (344) intermetallic system are self- consistently calculated within the local spin density functional theory usi ng the augmented spherical wave (ASW) method. The influence of hybridisatio n on the chemical bonding and magnetic behaviour is discussed from the dens ities of states (DOS) as well as from the crystal orbital overlap populatio n (COOP) leading to suggest comparative influences between electronic effec ts of the hybridisation as with respect to the structural changes when the constituents of (122) and (12) are built within U,Cu,Ge,. From the spin-onl y magnetic results the important contribution of the orbital effects is ana lysed. (C) 2001 Elsevier Science Ltd. All rights reserved.