Molecular hydrogen in silicon: A path-integral simulation

Physical Review B - Condensed Matter and Materials Physics

Volumn 80, Issue 3, 2009, Pages

  Herrero, Carlos P ^a   Ramírez, Rafael ^a  

^a INSTITUTO DE CIENCIA DE MATERIALES DE MADRID   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 69549116819     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.80.035207     Document Type: Article

References (53)

1. S. J. Pearton, J. W. Corbett, and M. Stavola, Hydrogen in Crystalline Semiconductors (Springer, Berlin, 1992).
2. S. K. Estreicher, Mater. Sci. Eng. R. 14, 319 (1995). 10.1016/0927-796X(95)00178-6
3. M. Stutzmann, J.-B. Chevrier, C. P. Herrero, and A. Breitschwerdt, Appl. Phys. A: Solids Surf. 53, 47 (1991). 10.1007/BF00323434
4. A. Mainwood and A. M. Stoneham, Physica B (Amsterdam) 116, 101 (1983). 10.1016/0378-4363(83)90234-6
5. J. W. Corbett, S. N. Sahu, T. S. Shi, and L. C. Snyder, Phys. Lett. 93 A, 303 (1983) 10.1016/0375-9601(83)90794-6.
6. J. Vetterhöffer, J. Wagner, and J. Weber, Phys. Rev. Lett. 77, 5409 (1996). 10.1103/PhysRevLett.77.5409
7. R. E. Pritchard, M. J. Ashwin, J. H. Tucker, R. C. Newman, E. C. Lightowlers, M. J. Binns, S. A. McQuaid, and R. Falster, Phys. Rev. B 56, 13118 (1997). 10.1103/PhysRevB.56.13118
8. A. W. R. Leitch, V. Alex, and J. Weber, Phys. Rev. Lett. 81, 421 (1998). 10.1103/PhysRevLett.81.421
9. M. Hiller, E. V. Lavrov, J. Weber, B. Hourahine, R. Jones, and P. R. Briddon, Phys. Rev. B 72, 153201 (2005). 10.1103/PhysRevB.72.153201
10. Y. Okamoto, M. Saito, and A. Oshiyama, Phys. Rev. B 56, R10016 (1997). 10.1103/PhysRevB.56.R10016
11. C. G. Van de Walle, Phys. Rev. Lett. 80, 2177 (1998). 10.1103/PhysRevLett.80.2177
12. E. E. Chen, M. Stavola, W. Beall Fowler, and J. A. Zhou, Phys. Rev. Lett. 88, 245503 (2002). 10.1103/PhysRevLett.88.245503
13. Y. Okamoto, M. Saito, and A. Oshiyama, Phys. Rev. B 58, 7701 (1998). 10.1103/PhysRevB.58.7701
14. B. Hourahine, R. Jones, S. Öberg, R. C. Newman, P. R. Briddon, and E. Roduner, Phys. Rev. B 57, R12666 (1998). 10.1103/PhysRevB.57.R12666
15. J. M. Pruneda, S. K. Estreicher, J. Junquera, J. Ferrer, and P. Ordejón, Phys. Rev. B 65, 075210 (2002). 10.1103/PhysRevB.65.075210
16. W. B. Fowler, P. Walters, and M. Stavola, Phys. Rev. B 66, 075216 (2002). 10.1103/PhysRevB.66.075216
17. B. Hourahine and R. Jones, Phys. Rev. B 67, 121205 (R) (2003). 10.1103/PhysRevB.67.121205
18. M. J. Gillan, Philos. Mag. A 58, 257 (1988). 10.1080/01418618808205187
19. D. M. Ceperley, Rev. Mod. Phys. 67, 279 (1995). 10.1103/RevModPhys.67.279
20. R. Ramírez and C. P. Herrero, Phys. Rev. Lett. 73, 126 (1994). 10.1103/PhysRevLett.73.126
21. C. P. Herrero and R. Ramírez, Phys. Rev. B 51, 16761 (1995). 10.1103/PhysRevB.51.16761
22. T. Miyake, T. Ogitsu, and S. Tsuneyuki, Phys. Rev. Lett. 81, 1873 (1998). 10.1103/PhysRevLett.81.1873
23. C. P. Herrero, R. Ramírez, and E. R. Hernández, Phys. Rev. B 73, 245211 (2006). 10.1103/PhysRevB.73.245211
24. C. P. Herrero and R. Ramírez, Phys. Rev. Lett. 99, 205504 (2007). 10.1103/PhysRevLett.99.205504
25. T. R. Mattsson and G. Wahnström, Phys. Rev. B 51, 1885 (1995). 10.1103/PhysRevB.51.1885
26. C. P. Herrero and R. Ramírez, Phys. Rev. B 79, 115429 (2009). 10.1103/PhysRevB.79.115429
27. M. C. Gordillo, J. Boronat, and J. Casulleras, Phys. Rev. B 65, 014503 (2001). 10.1103/PhysRevB.65.014503
28. E. Kaxiras and Z. Guo, Phys. Rev. B 49, 11822 (1994). 10.1103/PhysRevB.49.11822
29. M. P. Surh, K. J. Runge, T. W. Barbee, E. L. Pollock, and C. Mailhiot, Phys. Rev. B 55, 11330 (1997). 10.1103/PhysRevB.55.11330
30. C. Chakravarty, Phys. Rev. B 59, 3590 (1999). 10.1103/PhysRevB.59.3590
31. H. Kitamura, S. Tsuneyuki, T. Ogitsu, and T. Miyake, Nature (London) 404, 259 (2000). 10.1038/35005027
32. R. P. Feynman, Statistical Mechanics (Addison-Wesley, New York, 1972).
33. H. Kleinert, Path Integrals in Quantum Mechanics, Statistics and Polymer Physics (World Scientific, Singapore, 1990).
34. G. J. Martyna, M. E. Tuckerman, D. J. Tobias, and M. L. Klein, Mol. Phys. 87, 1117 (1996). 10.1080/00268979650027054
35. M. E. Tuckerman, in Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithms, edited by, J. Grotendorst, D. Marx, and, A. Muramatsu, (NIC, FZ Jülich, 2002), p. 269.
36. D. Porezag, T. Frauenheim, T. Köhler, G. Seifert, and R. Kaschner, Phys. Rev. B 51, 12947 (1995). 10.1103/PhysRevB.51.12947
37. R. Ramírez and T. López-Ciudad, J. Chem. Phys. 115, 103 (2001). 10.1063/1.1378318
38. C. M. Goringe, D. R. Bowler, and E. Hernández, Rep. Prog. Phys. 60, 1447 (1997). 10.1088/0034-4885/60/12/001
39. R. Ramírez and M. C. Böhm, Int. J. Quantum Chem. 34, 571 (1988). 10.1002/qua.560340609
40. M. E. Tuckerman and A. Hughes, in Classical and Quantum Dynamics in Condensed Phase Simulations, edited by, B. J. Berne, G. Ciccotti, and, D. F. Coker, (Word Scientific, Singapore, 1998), p. 311.
41. R. Ramírez and T. López-Ciudad, in Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithms, edited by, J. Grotendorst, D. Marx, and, A. Muramatsu, (NIC, FZ Jülich, 2002), pp. 325-375
42. for downloads and audio-visual lecture notes see www.theochem.rub.de/go/ cprev.html.
43. T. López-Ciudad, R. Ramírez, J. Schulte, and M. C. Böhm, J. Chem. Phys. 119, 4328 (2003). 10.1063/1.1591731
44. R. Ramírez and C. P. Herrero, Phys. Rev. B 72, 024303 (2005). 10.1103/PhysRevB.72.024303
45. E. V. Lavrov and J. Weber, Phys. Rev. Lett. 89, 215501 (2002). 10.1103/PhysRevLett.89.215501
46. E. E. Chen, M. Stavola, W. B. Fowler, and P. Walters, Phys. Rev. Lett. 88, 105507 (2002). 10.1103/PhysRevLett.88.105507
47. M. F. Herman, E. J. Bruskin, and B. J. Berne, J. Chem. Phys. 76, 5150 (1982). 10.1063/1.442815
48. C. G. Van de Walle and J. P. Goss, Mater. Sci. Eng., B 58, 17 (1999). 10.1016/S0921-5107(98)00267-0
49. J. A. Zhou and M. Stavola, Phys. Rev. Lett. 83, 1351 (1999). 10.1103/PhysRevLett.83.1351
50. R. E. Pritchard, M. J. Ashwin, J. H. Tucker, and R. C. Newman, Phys. Rev. B 57, R15048 (1998). 10.1103/PhysRevB.57.R15048
51. B. P. Stoicheff, Can. J. Phys. 35, 730 (1957).
52. M. Hiller, E. V. Lavrov, and J. Weber, Phys. Rev. Lett. 98, 055504 (2007). 10.1103/PhysRevLett.98.055504
53. C. P. Herrero, Phys. Rev. B 55, 9235 (1997). 10.1103/PhysRevB.55.9235