Hyperfine fields of 3<i>d</i>and 4<i>d</i>impurities in nickel

Abstract

We present detailed calculations of the electronic structure and the hyperfine fields of 3d and 4d impurities in nickel. The calculations are based on the local-density approximation of density-functional theory and the Korringa-Kohn-Rostoker Green's-function method for impurity calculations. We self-consistently calculate the local moments and hyperfine fields of the impurities and their nearest neighbors. We derive new formulas for the proper relativistic generalizations of the contact, orbital, and dipolar contributions to the hyperfine field and explicitly calculate relativistic corrections to the contact interaction which are important for 4d impurities. The hyperfine fields can be split up into local and transferred contributions which are directly related to the local moments and to the moments of the neighboring atoms. The calculated hyperfine fields are in reasonable agreement with the experimental data.