Phase transformation in Si from semiconducting diamond to metallic β-Sn phase in QMC and DFT under hydrostatic and anisotropic stress

Physical Review B - Condensed Matter and Materials Physics

Volumn 82, Issue 1, 2010, Pages

  Hennig, R G ^a,b   Wadehra, A ^b   Driver, K P ^b   Parker, W D ^b   Umrigar, C J ^c   Wilkins, J W ^b  

^a Cornell University   (United States)

^b OHIO STATE UNIVERSITY   (United States)

^c Laboratory of Atomic and Solid State Physics and Sibley School of Mechanical and Aerospace Engineering   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 77956543902     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.82.014101     Document Type: Article

References (58)

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. J. C. Jamieson, Science 139, 762 (1963). 10.1126/science.139.3556.762
3. J. Z. Hu, L. D. Merkle, C. S. Menoni, and I. L. Spain, Phys. Rev. B 34, 4679 (1986). 10.1103/PhysRevB.34.4679
4. M. I. McMahon, R. J. Nelmes, N. G. Wright, and D. R. Allan, Phys. Rev. B 50, 739 (1994). 10.1103/PhysRevB.50.739
5. G. J. Piermarini and S. Block, Rev. Sci. Instrum. 46, 973 (1975). 10.1063/1.1134381
6. B. A. Weinstein and G. J. Piermarini, Phys. Rev. B 12, 1172 (1975). 10.1103/PhysRevB.12.1172
7. B. Welber, C. K. Kim, M. Cardona, and S. Rodriguez, Solid State Commun. 17, 1021 (1975). 10.1016/0038-1098(75)90245-8
8. A. Werner, J. A. Sanjurjo, and M. Cardona, Solid State Commun. 44, 155 (1982). 10.1016/0038-1098(82)90420-3 (Pubitemid 13466053)
9. H. Olijnyk, S. K. Sikka, and W. B. Holzapfel, Phys. Lett. A 103, 137 (1984). 10.1016/0375-9601(84)90219-6
10. M. C. Gupta and A. L. Ruoff, J. Appl. Phys. 51, 1072 (1980). 10.1063/1.327714 (Pubitemid 11423944)
11. L. V. Al'tshuler, Sov. Phys. Usp. 8, 52 (1965). 10.1070/ PU1965v008n01ABEH003062
12. M. N. Pavlovskii, Sov. Phys. Solid State 9, 2514 (1968).
13. G. E. Duvall and R. A. Graham, Rev. Mod. Phys. 49, 523 (1977). 10.1103/RevModPhys.49.523
14. K. Gaál-Nagy, A. Bauer, M. Schmitt, K. Karch, P. Pavone, and D. Strauch, Phys. Status Solidi B 211, 275 (1999). 10.1002/(SICI)1521-3951(199901) 211:1<275::AID-PSSB275>3.0.CO;2-O
15. N. Moll, M. Bockstedte, M. Fuchs, E. Pehlke, and M. Scheffler, Phys. Rev. B 52, 2550 (1995). 10.1103/PhysRevB.52.2550
16. R. J. Needs and A. Mujica, Phys. Rev. B 51, 9652 (1995). 10.1103/PhysRevB.51.9652
17. C. Cheng, W. H. Huang, and H. J. Li, Phys. Rev. B 63, 153202 (2001). 10.1103/PhysRevB.63.153202
18. K. Gaál-Nagy and D. Strauch, Phys. Rev. B 73, 134101 (2006). 10.1103/PhysRevB.73.134101 (Pubitemid 43505098)
19. J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992). 10.1103/PhysRevB.45.13244
20. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
21. J. P. Perdew, in Electronic Structure of Solids '91, edited by, P. Ziesche, and, H. Eschrig, (Akademie Verlag, Berlin, 1991), pp. 11-20.
22. Z. Wu and R. E. Cohen, Phys. Rev. B 73, 235116 (2006). 10.1103/PhysRevB.73.235116 (Pubitemid 43912045)
23. R. Armiento and A. E. Mattsson, Phys. Rev. B 72, 085108 (2005). 10.1103/PhysRevB.72.085108 (Pubitemid 43406100)
24. J. P. Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vydrov, G. E. Scuseria, L. A. Constantin, X. Zhou, and K. Burke, Phys. Rev. Lett. 100, 136406 (2008). 10.1103/PhysRevLett.100.136406 (Pubitemid 351503187)
25. J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 8207 (2003). 10.1063/1.1564060
26. J. Paier, M. Marsman, K. Hummer, G. Kresse, I. C. Gerber, and J. G. Ángyán, J. Chem. Phys. 124, 154709 (2006). 10.1063/1.2187006
27. 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 (R) (2006). 10.1103/PhysRevB.74.121102 (Pubitemid 44455374)
28. P. Rinke, A. Janotti, M. Scheffler, and C. G. Van de Walle, Phys. Rev. Lett. 102, 026402 (2009). 10.1103/PhysRevLett.102.026402
29. P. Blaha, K. Schwarz, G. K. H. Madsen, D. Kvasnicka, and J. Luitz, WIEN2k, an Augmented Plane Wave Plus Local Orbitals Program for Calculating Crystal Properties, edited by, K. Schwarz, (Technische Universität Wien, Austria, 2001).
30. G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996). 10.1103/PhysRevB.54.11169
31. G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999). 10.1103/PhysRevB.59.1758
32. W. M. C. Foulkes, L. Mitas, R. J. Needs, and G. Rajagopal, Rev. Mod. Phys. 73, 33 (2001). 10.1103/RevModPhys.73.33
33. Quantum Monte Carlo Methods in Physics and Chemistry, NATO Advanced Studies Institute, Series C: Mathematical and Physical Sciences, Vol. 525, edited by, M. P. Nightingale, and, C. J. Umrigar, (Kluwer, Dordrecht, 1999).
34. P. López Ríos, A. Ma, N. D. Drummond, M. D. Towler, and R. J. Needs, Phys. Rev. E 74, 066701 (2006). 10.1103/PhysRevE.74.066701 (Pubitemid 44958110)
35. C. J. Umrigar, J. Toulouse, C. Filippi, S. Sorella, and R. G. Hennig, Phys. Rev. Lett. 98, 110201 (2007). 10.1103/PhysRevLett.98.110201 (Pubitemid 46434400)
36. C. J. Umrigar, C. Filippi, and J. Toulouse, "Cornell-Holland ab initio Materials Package," http://pages.physics.cornell.edu/cyrus/champ. html
37. C. J. Umrigar and C. Filippi, Phys. Rev. Lett. 94, 150201 (2005). 10.1103/PhysRevLett.94.150201 (Pubitemid 40629839)
38. 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
39. S. Chiesa, D. M. Ceperley, R. M. Martin, and M. Holzmann, Phys. Rev. Lett. 97, 076404 (2006). 10.1103/PhysRevLett.97.076404 (Pubitemid 44273895)
40. H. Kwee, S. Zhang, and H. Krakauer, Phys. Rev. Lett. 100, 126404 (2008). 10.1103/PhysRevLett.100.126404 (Pubitemid 351468999)
41. D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. 45, 566 (1980). 10.1103/PhysRevLett.45.566
42. P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. D. Corso, S. Fabris, G. Fratesi, S. de Gironcoli, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, J. Phys.: Condens. Matter 21, 395502 (2009). 10.1088/0953-8984/21/39/395502
43. 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)
44. M. Pozzo and D. Alfè, Phys. Rev. B 77, 104103 (2008). 10.1103/PhysRevB.77.104103
45. J. Toulouse and C. J. Umrigar, J. Chem. Phys. 126, 084102 (2007). 10.1063/1.2437215 (Pubitemid 46355599)
46. J. Toulouse and C. J. Umrigar, J. Chem. Phys. 128, 174101 (2008). 10.1063/1.2908237 (Pubitemid 351644876)
47. W. D. Parker, J. W. Wilkins, and R. G. Hennig, Phys. Status Solidi B (to be published).
48. Properties of Crystalline Silicon, edited by, R. Hull, (INSPEC, London, 1999), p. 89.
49. F. Birch, Phys. Rev. 71, 809 (1947). 10.1103/PhysRev.71.809
50. W. Purwanto, H. Krakauer, and S. Zhang, Phys. Rev. B 80, 214116 (2009). 10.1103/PhysRevB.80.214116
51. J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981). 10.1103/PhysRevB.23.5048
52. J. P. Perdew and M. Levy, Phys. Rev. Lett. 51, 1884 (1983). 10.1103/PhysRevLett.51.1884
53. A. D. Becke, J. Chem. Phys. 98, 5648 (1993). 10.1063/1.464913
54. A. J. Cohen, P. Mori-Sánchez, and W. Yang, Science 321, 792 (2008). 10.1126/science.1158722
55. P. S. Svendsen and U. von Barth, Phys. Rev. B 54, 17402 (1996). 10.1103/PhysRevB.54.17402
56. J. Heyd, J. E. Peralta, G. E. Scuseria, and R. L. Martin, J. Chem. Phys. 123, 174101 (2005). 10.1063/1.2085170 (Pubitemid 41567389)
57. J. Wang, J. Li, S. Yip, S. Phillpot, and D. Wolf, Phys. Rev. B 52, 12627 (1995). 10.1103/PhysRevB.52.12627
58. K. E. Petersen, Proc. IEEE 70, 420 (1982). 10.1109/PROC.1982.12331