Electronic Structures and Phase Transitions of Seleniumunder High Pressure with FLAPW Method
Abstract
We have performed first-principles electronic structure calculationsfor high pressured selenium with FLAPW method based on both an LDA and a GGA. The values of the second nearest neighbor distance of a β-Po type structure and transition pressure from the β-Po type to a bcc structure using the GGA are in better agreement with experimental ones than those using the LDA.
- Publication:
-
Progress of Theoretical Physics Supplement
- Pub Date:
- 2000
- DOI:
- 10.1143/PTPS.138.249
- Bibcode:
- 2000PThPS.138..249G