Electronic and Magnetic Structure of Fe4N

Akimasa Sakuma

Research output: Contribution to journalArticlepeer-review

41 Citations (Scopus)


The spin-polarized band calculation for Fe4N has been performed with use of LMTO-ASA method in the frame of local spin density functional formalism. The calculated magnetic moments on the two unequal Fe sites are in good agreement with the experimental values reported previously. The N atom not only brings about these magnetic moments for the γ-phase Fe lattice through the magnetovolume effect, but also prevents the exchange-splitting by helping the hopping of the electrons. The down spin electrons are distributed more in face-centered Fe, Fell, than in cornered Fe, Fel. This gives the larger magnetic moment to Fel site. In addition, we have made a comparison of the charge density of an N atom in Fe4N and the one of a free N atom within the atomic sphere. The result indicates that the N atoms in Fe4N play a role of an acceptor for electrons.

Original languageEnglish
Pages (from-to)2007-2012
Number of pages6
Journaljournal of the physical society of japan
Issue number6
Publication statusPublished - 1991 Jan 1
Externally publishedYes


  • Fe4N
  • LSD functional approximation
  • band calculations
  • iron nitrides
  • magnetovolume effect
  • the LMTO method
  • the electronic structure
  • the magnetic moments

ASJC Scopus subject areas

  • Physics and Astronomy(all)


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