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 |
|---|---|
| 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 1 |
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics
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Li, D., Roh, J. W., Jeon, K. J., Gu, Y. S., & Lee, W. (2008). First principles calculations of the magnetic properties of Fe-N systems. Physica Status Solidi (B) Basic Research, 245(11), 2581-2585. https://doi.org/10.1002/pssb.200844090