Abstract:

The local magnetic properties of 3d and 4d substitutional impurities in noble and alkali-metal hosts are investigated by means of self-consistent local-spin-density-functional calculations using the jellium model as well as the first-principles Korringa-Kohn-Rostoker–Green’s-function method. The results for the impurity moment from both calculations are in good agreement and compare well with the available experimental data. Our calculations give a consistent picture for the formation of local impurity spin moments in free-electron-like hosts.