Simple Electronic Structure Calculation of Substitutional sp Impurities in α‐Iron

Abstract

AbstractTaking into account a Slater‐Koster fit to first‐principles band structures for the host, a simple tight‐binding model is proposed for the electronic structure of sp impurities (Al, Si, P … Sb) substituted in ferromagnetic metals. The aim of the model is to extend calculations to future more complicated problems like chemical binding energies between point defects. The method is applied to dilute σ‐iron based alloys: it is shown that a localized impurity model gives reasonable accord with experimental data on saturation magnetization, every time the dilution law is almost satisfied (FeAl, FeSi, FeP).