Large-scale electronic-structure calculations for isolated transition-metal impurities in palladium

Abstract

The electronic structure of Cr, Mn, Fe, Co and Ni impurities in Pd was investigated by density-functional theory in the local-spin-density approximation. Perturbations of the electronic potential for up to 1060 surrounding Pd atoms were calculated self-consistently by the multiple-scattering Korringa-Kohn-Rostoker Green-function method. The computational techniques necessary are described in some detail. The calculations show rather extended magnetic polarization clouds around the impurities and demonstrate the power of multiple-scattering theory for large-scale electronic-structure calculations.