Self-consistent electronic structure of dilute metallic alloys by the LMTO-ASA method

Abstract

Abstract Ab initio self-consistent calculations are presented of the electronic structure of sp and 3d impurities in simple and ferromagnetic alloys. The calculations have been performed according to the LMTO-ASA method, fully taking into account the band structure of the host. The density functional theory has been used in the local spin-density approximation; the impurity potential is assumed to be of the muffin-tin form and lattice relaxation effects are neglected. Friedel's sum rule is always satisfied during the calculation. Charge and spin-density perturbation induced in the matrix are computed up to the fourth-nearest neighbour shell. The present theoretical results obtained for local moment, hyperfine field on the impurity, change in the saturation magnetization and magnetic perturbation effects induced by the impurity on the neighbouring atoms are in good agreement with the available experimental data.