ELECTRONIC-STRUCTURE OF Z+1 IMPURITIES IN METALS

We present a theoretical analysis of the electronic structure of substitutional Z+1 impurities in simple and transition metals. Self-consistent calculations for Mg in Na and Tc in Mo have been performed using the Korringa-Kohn-Rostoker Greens-function formalism, and have been analyzed in terms of a simplified impurity model. At the impurity site a strong redistribution of states for both the occupied and unoccupied levels, in particular for the s and p states in the case of the simple metals and for the d states in the case of the transition metals, is observed. We show that the local electronic structure at the impurity site can be interpreted in terms of the electronic structure of the unperturbed host and two sets of parameters representing the attractive potential and a change in the orbital hybridization. © 1990 The American Physical Society.