Point defects in ordered metallic compounds. II. Self-consistent studies of vacancies in FeAl

Abstract

Ab initio self-consistent electronic-structure calculations of vacancies in ordered stoichiometric FeAl within the linear-muffin-tin-orbital atomic-sphere-approximation method are presented. The potential and local densities of states on the defect and the charge perturbations on its neighboring sites in the matrix are calculated and discussed in relation with numerous experimental results concerning the effect of small departures from stoichiometry for this ordered compound.