Influence of carbon and nitrogen on electronic structure and hyperfine interactions in fcc iron-based alloys

J. Phys.: Condens. Matter 13 (2001) 1051-1061 Carbon and nitrogen austenites, modeled by Fe8N and Fe8C superstructures are studied by full-potential LAPW method. Structure parameters, electronic and magnetic properties as well as hyperfine interaction parameters are obtained. Calculations prove that Fe-C austenite can be successfully modeled by ordered Fe8C superstructure. The results show that chemical Fe-C bond in Fe8C has higher covalent part than in Fe8N. Detailed analysis of electric field gradient formation for both systems is performed. The calculation of electric field gradient allow us to carry out a good interpretation of Moessbauer spectra for Fe-C and Fe-N systems.