Journal of Computer-Aided Materials Design

, Volume 1, Issue 1, pp 75–84 | Cite as

Electronic structure analysis of magnetic properties of Fe16N2

  • Hideaki Sawada
  • Atsushi Nogami
  • Tooru Matsumiya
Research Papers


The magnetic properties of Fe16N2, bcc iron and bct iron were studied using the linear muffin tin orbital method in combination with the atomic sphere approximation (LMTO-ASA). The following results were obtained: The magnetovolume effect is the most important for the large magnetic moment of Fe16N2. The magnetic moment of iron increases with the distance from the nitrogen. The nitrogen atom plays a role in expanding the lattice. The effect of local lattice relaxation of the iron atoms that are first- and second-nearest neighbors to a nitrogen atom was examined.

Key words

Band calculation LMTO method Magnetic moment Electronic structure Magnetovolume effect Local lattice relaxation Fe16N2 


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Copyright information

© ESCOM Science Publishers B.V 1993

Authors and Affiliations

  • Hideaki Sawada
    • 1
  • Atsushi Nogami
    • 1
  • Tooru Matsumiya
    • 1
  1. 1.Advanced Materials & Technology Research Laboratories, Nippon Steel CorporationNakahara-ku, KawasakiJapan

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