Prog. Theor. Phys. Supplement No.138 (2000) pp. 249-250
Electronic Structures and Phase Transitions of Selenium under High Pressure with FLAPW Method
Department of Computational Science, Kanazawa University,
Kanazawa 920-1192, Japan
(Received October 11, 1999)
We have performed first-principles electronic structure calculations
for 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.
DOI : 10.1143/PTPS.138.249
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