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

2000/08/15 by A. N. Timoshevskii, V. A. Timoshevskii, B. Z. Yanchitsky +1
Physics and Astronomy · #cond-mat.mtrl-sci

paper · pdf

published as Computational Materials Science 22 (2001) 99-105 · 8 pages, 2 figures, LaTeX, submitted to Comp. Mat. Sci

arxiv created 2000/08/15 · arxiv updated 2009/11/30

Abstract

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 Moessbauer spectra. We performed detailed analysis of 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.

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