Electronic structure of vacancies in ordered metallic ‘CsCl’ compounds

Abstract

The linear muffin-tin orbitals (LMTO) method is applied to an ab initio self-consistent calculation of the electronic structure of vacancies in ordered transition metal aluminides with the CsCl structure: VAl, FeAl, CoAl and NiAl, together with CoGa. The potential, densities of states and total charge of vacancies at both sites in the crystal are calculated, together with the charge perturbation induced on their neighbours in the matrix. The part played by Friedel's screening rule in the determination of the repulsive potential on the vacancy is analysed.