Electronic structure, hyperfine interactions and disordering effects in iron nitride Fe4N
Computational Materials Science 22 (2001) 99-105 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 st...
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Zusammenfassung: | Computational Materials Science 22 (2001) 99-105 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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DOI: | 10.48550/arxiv.cond-mat/0008214 |