Self-consistent cluster calculations with correct embedding for3d,4d, and somespimpurities in copper

Self-consistent calculations are presented for the electronic structure of $3d$, $4d$, and some $\mathrm{sp}$ impurities in Cu. The calculations are based on density-functional theory in the local-spin-density approximation and on the Korringa-Kohn-Rostoker Green's-function method. The muffin-tin potentials of the impurity and of the neighboring atoms are calculated self-consistently. The use of the proper host Green's functions guarantees the correct embedding of this cluster of 13 muffin-tin potentials in the ideal Cu host. One shell of perturbed neighbor potentials is sufficient for a good description of the electronic properties. While the results considerably improve the previous singlesite calculations, they nevertheless confirm for most impurities the qualitative results obtained in these calculations. Charge-transfer effects are most pronounced for some $4d$ impurities and the vacancy. The magnetic moments of the $3d$ impurities are only slightly changed compared to the single-site calculations.