INTERACTION ENERGIES OF IN-111 PERTURBED-ANGULAR-CORRELATION PROBES WITH 3D AND 4SP IMPURITIES IN AG, PD, AND RH

We present systematic ab initio calculations for the nearest-neighbor interaction energies of In-111 perturbed-angular-correlation probe ato ms with 3d and 4sp impurity atoms (Sc-As, with Z = 21-33) in Ag, Pd, a nd Rh. The calculations are based on local-spin-density theory and app ly the Korringa-Kohn-Rostoker Green's-function method for spherical po tentials. The full nonspherical charge density is evaluated to calcula te the double-counting contributions to the total energy. The present calculations reproduce very well the chemical trend of the available e xperimental interaction energies; attractive interaction of In with 3d impurities in Ag and repulsive interaction with 4sp impurities in Ag. For Mn-In pairs in Ag, the detailed comparison between the calculated results with and without spin-polarization energy shows the importanc e of magnetism for the 3d impurity-probe interaction enegies and is al so useful to elucidate the physical mechanism for the magnetic energy anomalies in cohesive, surface, and solution energies of 3d systems.