Structural and thermodynamic properties of diamond: A path-integral Monte Carlo study

Physical Review B - Condensed Matter and Materials Physics

Volumn 63, Issue 2, 2001, 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

CARBON; DIAMOND;

ARTICLE; ATOMIC PARTICLE; HYDROSTATIC PRESSURE; LOW TEMPERATURE; MOLECULAR DYNAMICS; QUANTUM MECHANICS; SIMULATION; STRUCTURE ANALYSIS; SYSTEM ANALYSIS; TEMPERATURE; THERMODYNAMICS;

EID: 0035124763     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.63.024103     Document Type: Article

References (58)

1. M.L. Cohen, Phys. Rev. B 32, 7988 (1985).
2. M. Hanfland, K. Syassen, S. Fahy, S.G. Louie, and M.L. Cohen, Phys. Rev. B 31, 6896 (1985).
3. O.H. Nielsen, Phys. Rev. B 34, 5808 (1986).
4. S. Fahy, K.J. Chang, S.G. Louie, and M.L. Cohen, Phys. Rev. B 35, 5856 (1987).
5. J. Bernholc, A. Antonelli, T.M. Del Sole, Y. Bar-Yam, and S.T. Pantelides, Phys. Rev. Lett. 61, 2689 (1988).
6. P. Pavone and S. Baroni, Solid State Commun. 90, 295 (1994).
7. B.R. Wu and J. Xu, Phys. Rev. B 60, 2964 (1999).
8. J. Tersoff, Phys. Rev. Lett. 61, 2879 (1988).
9. J. Tersoff, Phys. Rev. B 44, 12 039 (1991).
10. J. Xing and H.L. Scott, Phys. Rev. B 48, 4806 (1993).
11. J.K. Walters, K.W.R. Gilkes, J.D. Wicks, and R.J. Newport, J. Phys.: Condens. Matter 9, L457 (1997).
12. D.W. Brenner, Phys. Rev. B 42, 9458 (1990).
13. G. Kopidakis, C.Z. Wang, C.M. Soukoulis, and K.M. Ho, J. Phys.: Condens. Matter 9, 7071 (1997).
14. S. Serra, G. Benedek, M. Facchinetti, and L. Miglio, Phys. Rev. B 57, 5661 (1998).
15. A. Jayaraman, Rev. Mod. Phys. 55, 65 (1983).
16. R.J. Hemley and N.W. Ashcroft, Phys. Today 51 (8), 26 (1998).
17. P. Pavone, K. Karch, O. Schütt, W. Windl, D. Strauch, P. Giannozzi, and S. Baroni, Phys. Rev. B 48, 3156 (1993).
18. S. Biernacki and M. Scheffler, Phys. Rev. Lett. 63, 290 (1989).
19. K. Karch, T. Dietrich, W. Windl, P. Pavone, A.P. Mayer, and D. Strauch, Phys. Rev. B 53, 7259 (1996).
20. M. J. Gillan, in Computer Modelling of Fluids, Polymers, and Solids, edited by C. R. A. Catlow, S. C. Parker, and M. P. Allen (Kluwer, Dordrecht, 1990).
21. M.J. Gillan, Philos. Mag. A 58, 257 (1988).
22. D.M. Ceperley, Rev. Mod. Phys. 67, 279 (1995).
23. D.M. Ceperley, Rev. Mod. Phys. 71, S438 (1999).
24. R. Ramírez and C.P. Herrero, Phys. Rev. B 48, 14 659 (1993).
25. J.C. Noya, C.P. Herrero, and R. Ramírez, Phys. Rev. B 53, 9869 (1996).
26. J.C. Noya, C.P. Herrero, and R. Ramírez, Phys. Rev. B 56, 237 (1997).
27. J. Tersoff, Phys. Rev. B 37, 6991 (1988).
28. J. Tersoff, Phys. Rev. B 39, 5566 (1989).
29. J. Tersoff, Phys. Rev. B, 41, 3248(E) (1990).
30. J. Tersoff, Phys. Rev. B 49, 16 349 (1994).
31. R. Ramírez and M. Böhm, J. Phys.: Condens. Matter 7, 4847 (1995).
32. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985).
33. P.L. Silvestrelli, A. Alavi, M. Parrinello, and D. Frenkel, Phys. Rev. Lett. 77, 3149 (1996).
34. D. Frenkel, M. Parrinello, A. Alavi, P.L. Silvestrelli, Phys. Rev. B 56, 3806 (1997).
35. N. Takeuchi, A. Selloni, and E. Tosatti, Phys. Rev. B 55, 15 405 (1997).
36. D. Marx and M. Parrinello, Nature (London) 375, 216 (1995).
37. D. Marx, M. Parrinello, Science 271, 179 (1996).
38. M. Benoit, D. Marx, and M. Parrinello, Nature (London) 392, 258 (1998).
39. D. Marx, M.E. Tuckerman, J. Hutter, and M. Parrinello, Nature (London) 397, 601 (1999).
40. G. P. Srivastava, The Physics of Phonons (Adam Hilger, Bristol, 1990).
41. R. P. Feynman, Statistical Mechanics (Addison-Wesley, New York, 1972).
42. N. W. Ashcroft and N. D. Mermin, Solid State Physics (Saunders College, Philadelphia, 1976).
43. C. Kittel, Introduction to Solid State Physics (Wiley, New York, 1975).
44. F.D. Murnaghan, Proc. Natl. Acad. Sci. U.S.A. 30, 244 (1944).
45. M.T. Yin and M.L. Cohen, Phys. Rev. B 26, 5668 (1982).
46. R. Biswas, R.M. Martin, R.J. Needs, and O.H. Nielsen, Phys. Rev. B 35, 9559 (1987).
47. Physics of Group IV Elements and III-IV Compounds, edited by O. Madelung, Landolt-Börnstein, New Series, Group III, Vol. 17, Pt. a (Springer-Verlag, Berlin, 1982).
48. A.C. Victor, J. Chem. Phys. 36, 1903 (1962).
49. M.H. Müser, P. Nielaba, and K. Binder, Phys. Rev. B 51, 2723 (1995).
50. M.H. Grimsditch and A.K. Ramdas, Phys. Rev. B 11, 3139 (1975).
51. H.J. McSkimin and P. Andreatch, Jr., J. Appl. Phys. 43, 2944 (1972).
52. S. Fahy and S.G. Louie, Phys. Rev. B 36, 3373 (1987).
53. H. Holloway, K.C. Hass, M.A. Tamor, T.R. Anthony, and W.F. Banholzer, Phys. Rev. B 44, 7123 (1991).
54. T. Yamanaka, S. Morimoto, and H. Kanda, Phys. Rev. B 49, 9341 (1994).
55. A.K. Ramdas, S. Rodriguez, M. Grimsditch, T.R. Anthony, and W.F. Banholzer, Phys. Rev. Lett. 71, 189 (1993).
56. C.P. Herrero, Solid State Commun. 110, 243 (1999).
57. A. Debernardi and M. Cardona, Phys. Rev. B 54, 11 305 (1996).
58. G.A. Slack and S.F. Bartram, J. Appl. Phys. 46, 89 (1975).