Ab initio calculations of NMR satellite data for 3d impurities in Cu

We report about self-consistent calculations for 3d impurities in Cu which are based on density functional theory and the Korringa-Kohn-Rostoker- (KKR) Green’s function method. In particular, we calculate the magnetization disturbance and the hyperfine fields for six shells of Cu atoms around the impurities. The results are compared with measured Knight-shift satellite positions. In practically all cases we get good agreement with the reported satellite positions. As a function of the impurity atomic number we obtain very simple and characteristic trends for the hyperfine fields of the first six shells. In some cases this allows us to correct for erroneous assignments of the experimentally observed satellite peaks to the different shells around the impurity.