First principles calculations of the magnetic properties of Fe-N systems

Dan Li, Jong Wook Roh, Kye Jin Jeon, You Song Gu, Wooyoung Lee

Research output: Contribution to journalArticlepeer-review

7 Citations (Scopus)


We report the results of the first principles calculations performed in order to investigate the electronic and magnetic properties of the Fe-N systems and to clarify the origin of giant magnetic moments in Fe-N systems, After geometrical optimization, the densities of states have been evaluated with atom resolved band populations and magnetic moments. By examining Fe-4 bond lengths in the Fe-4 systems, it was found that there is a linear relationship between Fe-N bond lengths and atomic magnetic moments. Our results demonstrate that the existence of N atoms can affect charge transfer between the 4s, 4p and 3d bands of Fe atoms and is responsible for the change in magnetic moments.

Original languageEnglish
Pages (from-to)2581-2585
Number of pages5
JournalPhysica Status Solidi (B) Basic Research
Issue number11
Publication statusPublished - 2008 Nov

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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