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.
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics