Ab initio calculations for impurities in Cu and Ni

Abstract

By using the KKR-Green function method, the electronic structure of impurities in transition metals has been calculated within the local spin-density approximation. The electronic structure of 3d impurities in Cu are discussed, with particular reference to the formation of local moments and their interactions. An evaluation of the electronic structure of d and sp impurities in ferromagnetic Ni is given and results are presented for the hyperfine fields of the impurities. The calculations reproduce well the experimentally observed trends for the local moments and the hyperfine fields.