LOCAL-DENSITY FUNCTIONAL CALCULATIONS OF THE ELECTRONIC-STRUCTURES OFTHE INTERMETALLIC SYSTEMS U2FE2SN AND UFE2GE2

The electronic structures of U2Fe2Sn and UFe2Ge2 are self-consistently calculated within the local density functional theory using the augme nted spherical wave (ASW) method. Calculations are scalar relativistic . The experimentally observed Pauli paramagnetic behavior of the two s ystems is accounted for and the influence of hybridization between the different I-states on the chemical bonding is discussed from the site -projected densities of sates (DOS) as well as from the modulation of the DOS by the sign and magnitude of the overlap integral, i.e., with the so-called COOP. From this, we propose a mechanism for the evolutio n of bonding within the series to which the two compounds belong. (C) 1997 John Wiley & Sons, Inc.