Liquid-liquid phase transitions of phosphorus via constant-pressure first-principles molecular dynamics simulations

Physical Review Letters

Volumn 87, Issue 10, 2001, Pages

  Morishita, Tetsuya ^a  

^a INST OF PHYS AND CHEMICAL RESEARCH   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

BOUNDARY CONDITIONS; COMPUTER SIMULATION; HIGH TEMPERATURE PROPERTIES; MOLECULAR DYNAMICS; MOLECULES; PHASE TRANSITIONS; PRESSURE;

CONSTANT PRESSURE METHOD; LOCAL DENSITY APPROXIMATION; PERIODIC BOUNDARY CONDITIONS; POLYMERIC LIQUID CRYSTAL;

PHOSPHORUS;

EID: 39249084342     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.87.105701     Document Type: Article

References (31)

1. M. Togaya, Phys. Rev. Lett., 79, 2474 (1997).
2. Y. Katayama, T. Mizutani, W. Utsumi, O. Shimomura, M. Yamakata, and K. Funakoshi, Nature (London), 403, 170 (2001).
3. J. N. Glosli and F. H. Ree, Phys. Rev. Lett., 82, 4659 (1999).
4. S. Harrington, R. Zhang, P. H. Poole, F. Sciortino, and H. E. Stanley, Phys. Rev. Lett., 78, 2409 (1997).
5. R. Winter, C. Szornel, W.-C. Pilgrim, W. S. Howells, P. A. Egelstaff, and T. Bodensteiner, J. Phys. Condens. Matter, 2, 8427 (1990).
6. P. H. Poole, T. Grande, C. A. Angell, and P. F. Mcmillan, Science, 275, 322 (1997).
7. Y. Akahama, W. Utsumi, S. Endo, T. Kikegawa, H. Iwasaki, O. Shimomura, T. Yagi, and S. Akimoto, Phys. Lett. A, 122, 129 (1987).
8. R. Car and M. Parrinello, Phys. Rev. Lett., 55, 2471 (1985).
9. P. Focher et al, Europhys. Lett., 26, 345 (1994);
10. S. Scandolo et al, Phys. Rev. Lett., 74, 4015 (1995);
11. M. Bernasconi et al, Phys. Rev. Lett., 76, 2081 (1996).
12. T. Morishita and S. Nosé, Prog. Theor. Phys. Suppl., 138, 251 (2001);
13. H. C. Andersen, J. Chem. Phys., 72, 2384 (1980).
14. M. Parrinello and A. Rahman, Phys. Rev. Lett., 45, 1196 (1980).
15. D. Hohl and R. O. Jones, Phys. Rev. B, 50, 17047 (1994).
16. G. B. Bachelet, D. R. Hamann, and M. Schlüter, Phys. Rev. B, 26, 4199 (1982).
17. L. Kleinman and D. M. Bylander, Phys. Rev. Lett., 48, 1425 (1982).
18. J. Perdew and A. Zunger, Phys. Rev. B, 23, 5048 (1981).
19. A. Sergi, M. Ferrario, F. Buda, and I. R. Mcdonald, Mol. Phys., 98, 701 (2001).
20. I. Štich, R. Car, and M. Parrinello, Phys. Rev. B, 44, 11092 (1991).
21. X.-P. Li, Phys. Rev. B, 41, 8392 (1990).
22. P. G. Dacosta, O. H. Nielsen, and K. Kunc, J. Phys. C, 19, 3163 (1986).
23. R. Stadler and M. J. Gillan, J. Phys. Condens. Matter, 12, 6053 (2001).
24. T. Morishita, Comput. Phys. Commun., (to be published).
25. S. Nosé, Mol. Phys., 52, 255 (1984);
26. S. Nosé J. Chem. Phys., 81, 511 (1984).
27. W. G. Hoover, Phys. Rev. A, 31, 1695 (1985).
28. P. Blöchl and M. Parrinello, Phys. Rev. B, 45, 9413 (1992).
29. T. Morishita and S. Nosé, Phys. Rev. B, 59, 15126 (1999).
30. D. Hohl and R. O. Jones, Phys. Rev. B, 45, 8995 (1992).
31. V. Godlevsky, J. R. Chelikowsky, and N. Troullier, Phys. Rev. B, 52, 13281 (1995).