Electronic structure of vacancies and vacancy clusters in simple metals

Abstract

The self-consistent density functional approach has been applied to a study of electronic properties of vacancies and vacancy clusters in simple metals. The electron density profiles and potentials have been obtained for spherical voids of varying size. The formation energies and residual resistivities have been calculated for vacancies using both the perturbational and variational inclusion of discrete lattice effects. The relation of the void properties to the plane surface properties is studied, and the inadequacy of the jellium-based methods to high-index faces is demonstrated.