Structural and electronic structural properties of ordered LiAl compounds

Abstract

Precise results of first-principles electronic-structure calculations of the structural and electronic properties of the binary compound LiAl are presented for the bcc-based B32 and B2 crystal structures, the fcc-based L${1}_{0}$ and the simple-cubic-based B1 structures as obtained with the full-potential linearized augmented-plane-wave method. Particular care was taken to ensure the convergence of the total energy as a function of the inherent numerical parameters in order to obtain as precise absolute total energies as possible. Our results corroborate the findings of recent previous studies about the electronic bonding in LiAl, as well as the existence of a high-pressure phase transition from B32 to B2 that we find at 140 kbar. Band structures, densities of states, total energies, and charge densities are presented and discussed. Good agreement with experimental data concerning the equilibrium properties is found.