Electronic Structure of Impurities in Ferromagnetic Iron. III. Light Interstitials

Abstract

A self-consistent calculation of the electronic structure of light impurities (µ + , H, He, …, F, Ne) at substitutional and interstitial sites in ferromagnetic iron is presented. The calculation is based on the KKR method with the impurity potential self-consistently determined by use of the local spin density functional formalism. The adiabatic potential of impurity around the center of a substitutional site is also calculated within the same framework with the result that it takes a maximum value at the center in the cases of µ + , H, B, C, N, O and F, a minimum one in the cases of He, Li and Ne and is quite flat in the case of Be. A qualitative argument is given on the mechanism underlying the variation of the adiabatic potential with atomic number. Experimental data on the hyperfine interaction of impurity nuclei are discussed in the light of these calculations to conclude plausible locations of impurities.