Abstract
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 language | English |
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Pages (from-to) | 2581-2585 |
Number of pages | 5 |
Journal | Physica Status Solidi (B) Basic Research |
Volume | 245 |
Issue number | 11 |
DOIs | |
Publication status | Published - 2008 Nov |
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics