Quick Search:
Prog. Theor. Phys. Supplement No.138 (2000) pp. 249-250
Electronic Structures and Phase Transitions of Selenium under High Pressure with FLAPW Method
Masaaki Geshi,
Tatsuki Oda and
Yasuaki Hiwatari
Department of Computational Science, Kanazawa University,
Kanazawa 920-1192, Japan
(Received October 11, 1999)
Abstract:
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.
URL :
http://ptp.ipap.jp/link?PTPS/138/249/
DOI : 10.1143/PTPS.138.249
References:
-
Y. Akahama, M. Kobayashi and H. Kawamura, Phys. Rev. B47 (1993), 20[APS].
-
Y. Ohmasa, I. Yamamoto, M. Yao and H. Endo, J. Phys. Soc. Jpn. 64 (1995), 4766[JPSJ].
- P. Blaha, K. Schwarz and J. Luitz, WIEN97, Vienna University of Technology 1997 (Improved and update Unix version of the original copyrighted WIEN-code, which was published by P. Blaha, K. Schwarz, P. Sorantin and S. B. Trickey, Comp. Phys. Commun. 59 (1990), 399).
- M. Geshi, T. Oda and Y. Hiwatari, J. Phys. Soc. Jpn. 68 (1999), in press.
-
M. Geshi, T. Oda and Y. Hiwatari, J. Phys. Soc. Jpn. 67 (1998), 3141[JPSJ].
-
O. Gunnarsson and B. I. Lundqvist, Phys. Rev. B13 (1976), 4274[APS].
-
J. P. Perdew and Y. Wang, Phys. Rev. B45 (1992), 13244[APS].
-
J. P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77 (1996), 3865[APS].
