Self-consistent electronic structure of the intermetallic compound LiA1

Abstract

The electronic structure of the intermetallic compound LiA1, which has a $B32\mathrm{}$ structure, has been studied by a self-consistent linear-muffin-tin-orbital method within the atomicsphere approximation and in the local-density formalism. The overall band structure and density of states have a reasonable resemblance with those obtained previously by Zunger, except for several important differences near the Fermi energy. Whereas our results for ideal LiA1 give poor agreement with experiments on real ("vacancy-defect") LiA1, we obtain much better agreement after accounting for the presence of vacancies by shifting the Fermi level in a crude rigid-band manner corresponding to the vacancy concentration of roughly two percent estimated experimentally: The shifted results give satisfactory agreement with magnetic-susceptibility and Knight-shift experiments and predict $p$-type conduction for the real "defect-phase" LiA1, in agreement with recent experimental findings.