Transferable tight-binding parameters for ferromagnetic and paramagnetic iron
Abstract
We construct transferable tight-binding parameters for ferromagnetic and paramagnetic iron by fitting the total energy and the electronic band structures for three crystal structures of Fe (para- and ferromagnetic bcc and paramagnetic fcc) calculated using the Linearized Augmented Plane Wave (LAPW) method using the Generalized Gradient (GGA) exchange-correlation. We use these parameters to calculate the total energy and other properties of Fe in various other crystal structures. Comparisons with independent LAPW results for the structures not in the fit are excellent, suggesting that the tight-binding parameters provide a realistic physical description for any structure of Fe.
- Publication:
-
APS March Meeting Abstracts
- Pub Date:
- March 2000
- Bibcode:
- 2000APS..MARA16008B