Electronic structure, hyperfine interactions and disordering effects in iron nitride Fe4N

Iron nitride Fe4N is studied by full-potential LAPW method. Structure parameters, electronic and magnetic properties as well as hyperfine interaction parameters are obtained. We observe perfect agreement with experimental results. Hypothetical Fe4N structure was also calculated to study the influence of disordering effects on parameters of Mössbauer spectra. We performed detailed analysis of electric field gradient (EFG) formation on Fe nuclei including magnetization effects. We show that the formation of N–Fe–N local configuration is energetically favourable in nitrogen austenites.