ELECTRONIC-STRUCTURE AND HYBRIDIZATION IN U2T2IN (T=CO, NI, PD) INTERMETALLICS

Ab initio electronic structure calculations of U2T2In (T = Co, Ni, Pd) intermetallic compounds were performed using an optimized LCAO method based on the LDA approximation. The particular electronic structure and related properties of U2T2In originate from the interplay between the band filling of the free electron background (s-, p- and uranium d-elections), transition metal bonding bands and covalency (hybridization) between bonding predominantly d-states of T atoms and antibonding predominantly f-states of U atoms. The observed experimental trends in the term gammaT and magnetic properties of U2T2In are qualitatively consistent with the results of our approach.