Ground-state properties of ternary uranium compounds: I. Hybridization effects

Abstract

We report self-consistent LMTO energy band calculations for the compounds U(T)Al with the ZrNiAl structure where T is a group 6-8 transition metal. The role of hybridization between transition metal d states and uranium f states is examined by analysis of the structure and modelling of the results of the self-consistent energy-band-structure calculations. It is found that these compounds belong to a class of strongly hybridizing materials where the bonding between the uranium f states and transition metal d states dominates.