Abstract
We present systematic ab initio calculations of the nearest-neighbor interaction energies of perturbed-angular-correlatio (PAC) probe atoms ( 99 Rh, 100 Pd, 111 In) with 4d and 5sp impurity atoms (Zr-Sb, with Z=40-50). in Ag and Pd crystals. The calculations are based on local-density theory and apply the Korringa-Kohn-Rostoker Green's-functio method for spherical potentials. The full nonspherical charge density is evaluated to calculate the double-counting to the total energy
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