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

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