Self-consistent calculations for the electronic structures of iron nitrides, Fe3N, Fe4N and Fe16N2

Akimasa Sakuma

Research output: Contribution to journalArticlepeer-review

146 Citations (Scopus)


The spin-polarized band calculations for the iron nitrides, Fe3N, Fe4N and Fe16N2, have been performed with use of the LMTO-ASA method in the frame of local spin density functional formalism. The results show that the most distant Fe atoms from N have the largest magnetic moment. This can be ascribed mainly to the transfer of the down spin electrons, which is caused by the electronic interference due to the interstitial N atoms. The central role of the N atom is to bring about the large magnetic moments through the lattice expansion. Concurrently, the N atoms promote an itineracy of electrons and then in turn prevent the exchange-splitting. This leads to the behavior that the lower N concentration gives the larger magnetic moments. Quantitatively, the results are in fair agreement with the experimental results except for Fe16N2 whose measured value is considerably larger than the calculated result.

Original languageEnglish
Pages (from-to)127-134
Number of pages8
JournalJournal of Magnetism and Magnetic Materials
Issue number1-2
Publication statusPublished - 1991 Dec 1
Externally publishedYes

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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