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

Iron nitride Fe4N is studied by full-potential LAPW method, Structure param eters, electronic and magnetic properties as well as hyperfine interaction parameters are obtained. We observe perfect agreement with experimental res ults. Hypothetical Fe4N structure was also calculated to study the influenc e of disordering effects on parameters of Mossbauer spectra. We performed d etailed analysis of electric field gradient (EFG) formation on Fe nuclei in cluding magnetization effects. We show that the formation of N-Fe-N local c onfiguration is energetically favourable in nitrogen austenites. (C) 2001 E lsevier Science B.V. All rights reserved.