Pressure-induced phase transition of hydrogen sulfide at low temperature: Role of the hydrogen bond and short S-S contacts

Physical Review B - Condensed Matter and Materials Physics

Volumn 64, Issue 10, 2001, Pages

  Ikeda, Takashi ^a  

^a JT RES CENTER FOR ATOM TECHNOLOGY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

HYDROGEN; HYDROGEN SULFIDE; SULFUR;

AIR TEMPERATURE; ARTICLE; CALCULATION; HYDROGEN BOND; LOW TEMPERATURE; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; PHASE TRANSITION; PRESSURE;

EID: 0035445010     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.64.104103     Document Type: Article

References (27)

1. J K. Cockcroft and A N. Fitch, Z. Kristallogr.193, 1 (1990).
2. H. Shimizu, Y. Nakamichi, and S. Sasaki, J. Chem. Phys.95, 2036 (1991).
3. H. Fujihisa, H. Yamawaki, M. Sakashita, K. Aoki, S. Sasaki, and H. Shimizu, Phys. Rev. B57, 2651 (1998).
4. S. Endo, A. Honda, K. Koto, O. Shimomura, T. Kikegawa, and N. Hamaya, Phys. Rev. B57, 5699 (1998).
5. R. Rousseau, M. Boero, M. Bernasconi, M. Parrinello, and K. Terakura, Phys. Rev. Lett.83, 2218 (1999).
6. J S. Loveday, R J. Nelmes, S. Klotz, J M. Besson, and G. Hamel, Phys. Rev. Lett.85, 1024 (2000).
7. H. Fujihisa(unpublished).
8. J P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett.77, 3865 (1997);
9. Phys. Rev. Lett.J P. PerdewK. BurkeM. Ernzerhof78, 1396 (1997).
10. J E. Lowder, L A. Kennedy, K G P. Sulzmann, and S S. Penner, J. Quant. Spectrosc. Radiat. Transf.10, 17 (1970).
11. N. Troullier and J L. Martins, Phys. Rev. B43, 1993 (1991).
12. M. Parrinello and A. Rahman, Phys. Rev. Lett.45, 1196 (1980).
13. S. Nosé, J. Chem. Phys.81, 511 (1984);
14. W G. Hoover, Phys. Rev. A31, 1695 (1985).
15. G J. Martyna, M L. Klein, and M. Tuckerman, J. Chem. Phys.97, 2635 (1992).
16. These calculations were carried out with the program CPMD, J. Hutter, A. Alavi, T. Deutsch, M. Bernasconi, St. Goedecker, D. Marx, M. Tuckerman, and M. Parrinello, MPI für Festkörperforschung and IBM Zurich Research Laboratory (1995-1999).
17. H. Fujihisa(private communication).
18. M. Sakashita, H. Fujihisa, H. Yamawaki, and K. Aoki, J. Phys. Chem. A104, 8838 (2000).
19. S. Endo, A. Honda, S. Sasaki, H. Shimizu, O. Shimomura, and T. Kikegawa, Phys. Rev. B54, R717 (1996).
20. M. Sakashita, H. Yamawaki, H. Fujihisa, K. Aoki, S. Sasaki, and H. Shimizu, Phys. Rev. Lett.79, 1082 (1997).
21. R. Rousseau, M. Boero, M. Bernasconi, M. Parrinello, and K. Terakura, Phys. Rev. Lett.85, 1254 (2000).
22. Y. Akahama, M. Kobayashi, and H. Kawamura, Phys. Rev. B48, 6862 (1993).
23. H. Fujihisa, M. Sakashita, H. Yamawaki, and K. Aoki, Meeting Abstracts Phys. Soc. Jpn.54, 768 (1999).
24. In the present calculations of x-ray diffraction patterns thermal fluctuations were not taken into account because their contribution is considerably overestimated if we calculate x-ray patterns as an average of those for each configuration using the periodically replicated system of our small supercell.
25. H. Shimizu, H. Yamaguchi, S. Sasaki, A. Honda, S. Endo, and M. Kobayashi, Phys. Rev. B51, 9391 (1995).
26. The similar situation was encountered when the stable structure for phase IV compatible with the space group (formula presented) suggested in Ref. 3 was searched for following our procedure.
27. A. Anderson, S. Demoor, and R C. Hanson, Chem. Phys. Lett.140, 471 (1987).