Full-potential calculations of the magnetization of Fe16N2 and Fe4N

R. Coehoorn, G. H.O. Daalderop, H. J.F. Jansen

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107 Citations (Scopus)


The magnetization of Fe4N and Fe16N2 has been calculated from first principles, employing the full-potential linearized-augmented-plane-wave method. The calculated magnetization of Fe4N is in fair agreement with experimental results. The differences between calculated and experimental values are at most 10%. The calculated magnetization of Fe16N2, however, is 30% smaller than the huge value of 0Msat3.2 T reported recently for iron-nitride thin films, which were characterized as single-phase Fe16N2. Based on this result and on a comparison between calculated and experimental hyperfine fields we conclude that the -Fe16N2 phase cannot be responsible for the ultrahigh magnetization reported for single-phase iron-nitride thin films.

Original languageEnglish
Pages (from-to)3830-3834
Number of pages5
JournalPhysical Review B
Issue number6
Publication statusPublished - 1 Jan 1993
Externally publishedYes


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