Abstract:

We report about self-consistent calculations for dilute Ni alloys, which are based on density-functional theory and the Korringa-Kohn-Rostoker Green's-function method. In particular, we calculate the charge and magnetization perturbations for four shells of atoms around the impurity. Impurities of the 3d, 4d, and 4sp series are considered. Of central interest is the transition from strong to weak ferromagnetism and the different screening mechanism in these alloys. We compare our results for the perturbations of the local moments as well as the change of the total moment with magnetization and neutron scattering data.