Local density of states of impurities in Al

Abstract

Using the KKR-Green function method, the electronic structure of impurities in Al is calculated self-consistently by applying the density functional theory in the local spin-density approximation of von Barth and Hedin (1972). The impurity is described by a single perturbed muffin-tin potential, which is determined self-consistently. The authors give results for the local density of states, scattering phase shifts and local charges for 3d impurities and sp-impurities (Si, P, S, Cl, Ga, Ge, As). The virtual bound states of some 3d impurities show strong deviations from a Lorentzian form arising from the band structure of Al. The impurities Cr, Mn and Fe turn out to be magnetic, with local moments of 2.0, 2.5 and 1.75 Bohr magnetons. The electronic structure of the sp impurities Si, P, Ge and As is characterised by a shift to lower energies of the s density of states, leading to localised s states for P and As, and by a filling up of the p density of states.