Interaction energies of 111In perturbed-angular-correlation probes with 3d and 4sp impurities in Ag, Pd, and Rh.

Abstract

We present systematic ab initio calculations for the nearest-neighbor interaction energies of $^{111}\mathrm{In}$ perturbed-angular-correlation probe atoms with 3d and 4sp impurity atoms (Sc-As, with Z=21\char21{}33) in Ag, Pd, and Rh. The calculations are based on local-spin-density theory and apply the Korringa-Kohn-Rostoker Green's-function method for spherical potentials. The full nonspherical charge density is evaluated to calculate the double-counting contributions to the total energy. The present calculations reproduce very well the chemical trend of the available experimental 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 importance of magnetism for the 3d impurity-probe interaction enegies and is also useful to elucidate the physical mechanism for the magnetic energy anomalies in cohesive, surface, and solution energies of 3d systems. \textcopyright{} 1996 The American Physical Society.