Pressure-induced diamond to β -tin transition in bulk silicon: A quantum Monte Carlo study

Physical Review B - Condensed Matter and Materials Physics

Volumn 80, Issue 21, 2009, Pages

  Purwanto, Wirawan ^a   Krakauer, Henry ^a   Zhang, Shiwei ^a  

^a William and Mary   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 77954716326     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.80.214116     Document Type: Article

References (46)

1. A. Mujica, A. Rubio, A. Muñoz, and R. J. Needs, Rev. Mod. Phys. 75, 863 (2003). 10.1103/RevModPhys.75.863 (Pubitemid 37244518)
2. R. J. Needs and A. Mujica, Phys. Rev. B 51, 9652 (1995). 10.1103/PhysRevB.51.9652
3. N. Moll, M. Bockstedte, M. Fuchs, E. Pehlke, and M. Scheffler, Phys. Rev. B 52, 2550 (1995). 10.1103/PhysRevB.52.2550
4. E. R. Batista, J. Heyd, R. G. Hennig, B. P. Uberuaga, R. L. Martin, G. E. Scuseria, C. J. Umrigar, and J. W. Wilkins, Phys. Rev. B 74, 121102 (2006). 10.1103/PhysRevB.74.121102 (Pubitemid 44455374)
5. J. W. Moskowitz, K. E. Schmidt, M. A. Lee, and M. H. Kalos, J. Chem. Phys. 77, 349 (1982). 10.1063/1.443612
6. P. J. Reynolds, D. M. Ceperley, B. J. Alder, and W. A. Lester, Jr., J. Chem. Phys. 77, 5593 (1982). 10.1063/1.443766
7. W. M. C. Foulkes, L. Mitas, R. J. Needs, and G. Rajagopal, Rev. Mod. Phys. 73, 33 (2001), also see the references therein. 10.1103/RevModPhys.73.33
8. B. L. Hammond, W. A. Lester, and P. J. Reynolds, Monte Carlo Methods in Ab Initio Quantum Chemistry (World Scientific, Singapore, 1994).
9. M. Kalos and P. Whitlock, Monte Carlo Methods (Wiley-Interscience, New York, 1986), Vol. 1.
10. D. Alfè, M. J. Gillan, M. D. Towler, and R. J. Needs, Phys. Rev. B 70, 214102 (2004). 10.1103/PhysRevB.70.214102 (Pubitemid 40239439)
11. J. B. Anderson, J. Chem. Phys. 65, 4121 (1976). 10.1063/1.432868
12. S. Zhang and H. Krakauer, Phys. Rev. Lett. 90, 136401 (2003). 10.1103/PhysRevLett.90.136401
13. W. A. Al-Saidi, S. Zhang, and H. Krakauer, J. Chem. Phys. 124, 224101 (2006). 10.1063/1.2200885 (Pubitemid 43893833)
14. M. Suewattana, W. Purwanto, S. Zhang, H. Krakauer, and E. J. Walter, Phys. Rev. B 75, 245123 (2007). 10.1103/PhysRevB.75.245123
15. D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. 45, 566 (1980). 10.1103/PhysRevLett.45.566
16. D. M. Ceperley and B. J. Alder, J. Chem. Phys. 81, 5833 (1984). 10.1063/1.447637
17. S. Zhang and M. H. Kalos, Phys. Rev. Lett. 67, 3074 (1991). 10.1103/PhysRevLett.67.3074
18. S. Zhang, in Quantum Monte Carlo Methods in Physics and Chemistry, edited by, M. P. Nightingale, and, C. J. Umrigar, (Kluwer Academic, Dordrecht, 1999).
19. N. Rom, D. M. Charutz, and D. Neuhauser, Chem. Phys. Lett. 270, 382 (1997). 10.1016/S0009-2614(97)00370-9
20. R. Baer, M. Head-Gordon, and D. Neuhauser, J. Chem. Phys. 109, 6219 (1998). 10.1063/1.477300 (Pubitemid 128674329)
21. S. Zhang, H. Krakauer, W. A. Al-Saidi, and M. Suewattana, Comput. Phys. Commun. 169, 394 (2005). 10.1016/j.cpc.2005.03.087 (Pubitemid 40890649)
22. W. A. Al-Saidi, H. Krakauer, and S. Zhang, Phys. Rev. B 73, 075103 (2006). 10.1103/PhysRevB.73.075103 (Pubitemid 43276783)
23. H. Kwee, S. Zhang, and H. Krakauer, Phys. Rev. Lett. 100, 126404 (2008). 10.1103/PhysRevLett.100.126404 (Pubitemid 351468999)
24. W. A. Al-Saidi, H. Krakauer, and S. Zhang, J. Chem. Phys. 125, 154110 (2006). 10.1063/1.2357917 (Pubitemid 44601784)
25. W. A. Al-Saidi, H. Krakauer, and S. Zhang, J. Chem. Phys. 126, 194105 (2007). 10.1063/1.2735296 (Pubitemid 46794115)
26. W. Purwanto, S. Zhang, and H. Krakauer, J. Chem. Phys. 130, 094107 (2009). 10.1063/1.3077920
27. W. A. Al-Saidi, S. Zhang, and H. Krakauer, J. Chem. Phys. 127, 144101 (2007). 10.1063/1.2770707 (Pubitemid 47568994)
28. W. Purwanto, W. A. Al-Saidi, H. Krakauer, and S. Zhang, J. Chem. Phys. 128, 114309 (2008). 10.1063/1.2838983 (Pubitemid 351423204)
29. W. Purwanto and S. Zhang, Phys. Rev. E 70, 056702 (2004). 10.1103/PhysRevE.70.056702 (Pubitemid 40086444)
30. W. Purwanto and S. Zhang, Phys. Rev. A 72, 053610 (2005). 10.1103/PhysRevA.72.053610 (Pubitemid 41776194)
31. R. D. Stratonovich, Dokl. Akad. Nauk SSSR 115, 1907 (1957).
32. J. Hubbard, Phys. Rev. Lett. 3, 77 (1959). 10.1103/PhysRevLett.3.77
33. S. Zhang, J. Carlson, and J. E. Gubernatis, Phys. Rev. B 55, 7464 (1997). 10.1103/PhysRevB.55.7464
34. L. Kleinman and D. M. Bylander, Phys. Rev. Lett. 48, 1425 (1982). 10.1103/PhysRevLett.48.1425
35. X. Gonze, J.-M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G.-M. Rignanese, L. Sindic, M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, Ph. Ghosez, J.-Y. Raty, and D. C. Allan, Comput. Mater. Sci. 25, 478 (2002). 10.1016/S0927-0256(02)00325-7 (Pubitemid 35251749)
36. A. M. Rappe, K. M. Rabe, E. Kaxiras, and J. D. Joannopoulos, Phys. Rev. B 41, 1227 (1990). 10.1103/PhysRevB.41.1227
37. The OPIUM project, available at http://opium.sorceforge.net
38. The Elk full-potential linearized augmented plane wave, available at http://elk.sorceforge.net
39. J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992). 10.1103/PhysRevB.45.13244
40. F. Birch, Phys. Rev. 71, 809 (1947). 10.1103/PhysRev.71.809
41. P. R. C. Kent, R. Q. Hood, A. J. Williamson, R. J. Needs, W. M. C. Foulkes, and G. Rajagopal, Phys. Rev. B 59, 1917 (1999). 10.1103/PhysRevB.59. 1917
42. S. Chiesa, D. M. Ceperley, R. M. Martin, and M. Holzmann, Phys. Rev. Lett. 97, 076404 (2006). 10.1103/PhysRevLett.97.076404 (Pubitemid 44273895)
43. C. Lin, F. H. Zong, and D. M. Ceperley, Phys. Rev. E 64, 016702 (2001). 10.1103/PhysRevE.64.016702
44. M. I. McMahon, R. J. Nelmes, N. G. Wright, and D. R. Allan, Phys. Rev. B 50, 739 (1994). 10.1103/PhysRevB.50.739
45. J. Z. Hu, L. D. Merkle, C. S. Menoni, and I. L. Spain, Phys. Rev. B 34, 4679 (1986). 10.1103/PhysRevB.34.4679
46. A. Baldereschi, Phys. Rev. B 7, 5212 (1973). 10.1103/PhysRevB.7.5212