Equation of state and phonon frequency calculations of diamond at high pressures

Physical Review B - Condensed Matter and Materials Physics

Volumn 68, Issue 9, 2003, Pages

  Kunc, K ^a,b   Loa, I ^a   Syassen, K ^a  

^a MAX PLANCK INSTITUT FÜR FESTKÖRPERFORSCHUNG   (Germany)

^b SORBONNE UNIVERSITÉ   (France)

Author keywords

[No Author keywords available]

Indexed keywords

DIAMOND;

ARTICLE; CALCULATION; ELECTRON; ELEMENTARY PARTICLE; LUMINESCENCE; MATHEMATICAL ANALYSIS; PRESSURE; X RAY DIFFRACTION;

EID: 0242299603     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.68.094107     Document Type: Article

References (82)

1. S.S. Mitra, O. Brafman, W.B. Daniels, and R.K. Crawford, Phys. Rev. 186, 942 (1969).
2. E. Whalley, A. Lavergne, and P.T.T. Wong, Rev. Sci. Instrum. 47, 845 (1976).
3. M.H. Grimsditch, E. Anastassakis, and M. Cardona, Phys. Rev. B 18, 901 (1978).
4. M. Hanfland, K. Syassen, S. Fahy, S. Louie, and M. Cohen, Phys. Rev. B 31, 6896 (1985).
5. I.V. Aleksandrov, A.F. Goncharov, A.N. Zisman, and S.M. Stishov, Zh. Eksp. Teor. Fiz. 93, 680 (1987)
6. I.V. Aleksandrov, A.F. Goncharov, A.N. Zisman, and S.M. Stishov Sov. Phys. JETP 66, 384 (1987).
7. P. Gillet, G. Fiquet, I. Daniel, B. Reynard, and M. Hanfland, Phys. Rev. B 60, 14-660 (1999).
8. F. Occelli, P. Loubeyre, and R. LeToullec, Nat. Mater. 2, 151 (2003).
9. H.J. McSkimin and P. Andreatch, J. Appl. Phys. 43, 2944 (1972).
10. M.H. Grimsditch and A.K. Ramdas, Phys. Rev. B 11, 3139 (1975).
11. A.K. Ramdas, S. Rodriguez, M. Grimsditch, T.R. Anthony, and W. Banholzer, Phys. Rev. Lett. 71, 189 (1993).
12. R. Vogelgesang, A.K. Ramdas, S. Rodriguez, M. Grimsditch, and T.R. Anthony, Phys. Rev. B 54, 3989 (1996).
13. E.S. Zouboulis, M. Grimsditch, A.K. Ramdas, and S. Rodriguez, Phys. Rev. B 57, 2889 (1998).
14. W.B. Holzapfel, J. Appl. Phys. 93, 1813 (2003).
15. H.K. Mao, J. Xu, and P.M. Bell, J. Geophys. Res. 91, 4673 (1986).
16. H. Boppart, J. Vanstraaten, and I.F. Silvera, Phys. Rev. B 32, 1423 (1985).
17. A.F. Goncharov, I.N. Makarenko, and S.M. Stishov, Pis’ma Zh. Eksp. Teor. Fiz. 41, 150 (1985)
18. A.F. Goncharov, I.N. Makarenko, and S.M. Stishov JETP Lett. 41, 184 (1985).
19. I.V. Aleksandrov, A.F. Goncharov, and S.M. Stishov, Pis’ma Zh. Eksp. Teor. Fiz. 44, 474 (1986)
20. I.V. Aleksandrov, A.F. Goncharov, and S.M. Stishov JETP Lett. 44, 611 (1986).
21. A. Tardieu, F. Cansell, and J.P. Petitet, J. Appl. Phys. 68, 3243 (1990).
22. M. Muinov, H. Kanda, and S.M. Stishov, Phys. Rev. B 50, 13-860 (1994).
23. D. Schiferl, M. Nicol, J.M. Zaug, S.K. Sharma, T.F. Cooney, S.Y. Wang, T.R. Anthony, and J.F. Fleischer, J. Appl. Phys. 82, 3256 (1997).
24. W.F. Sherman, J. Phys. C 18, L973 (1985).
25. A. Zunger and A.J. Freeman, Phys. Rev. B 15, 5049 (1977).
26. M.T. Yin and M.L. Cohen, Phys. Rev. Lett. 50, 2006 (1983).
27. J.R. Chelikowsky and S.G. Louie, Phys. Rev. B 29, 3470 (1984).
28. M.L. Cohen, Phys. Rev. B 32, 7988 (1985).
29. J.R. Chelikowsky, Phys. Rev. B 35, 1174 (1987).
30. O.H. Nielsen, Phys. Rev. B 34, 5808 (1986).
31. M. Cardona and N. Christensen, Solid State Commun. 58, 421 (1986).
32. S. Fahy and S.G. Louie, Phys. Rev. B 36, 3373 (1987).
33. S. Fahy, S.G. Louie, and M.L. Cohen, Phys. Rev. B 35, 7623 (1987).
34. S. Fahy, K.J. Chang, S.G. Louie, and M.L. Cohen, Phys. Rev. B 35, 5856 (1987).
35. S. Fahy, X.W. Wang, and S.G. Louie, Phys. Rev. Lett. 61, 1631 (1988).
36. C. Mailhiot and A.K. McMahan, Phys. Rev. B 44, 11-578 (1991).
37. P.E. Van Camp, V.E. Van Doren, and J.T. Devreese, Solid State Commun. 84, 731 (1992).
38. P. Pavone, K. Karch, O. Schútt, W. Windl, D. Strauch, P. Giannozzi, and S. Baroni, Phys. Rev. B 48, 3156 (1993).
39. M. Willatzen, M. Cardona, and N. Christensen, Phys. Rev. B 50, 18-054 (1994).
40. S.J. Clark, G.J. Ackland, and J. Crain, Phys. Rev. B 52, 15-035 (1995).
41. S. Scandolo, G.L. Chiarotti, and E. Tosatti, Phys. Status Solidi B 198, 447 (1996).
42. S. Serra, G. Benedek, M. Facchinetti, and L. Miglio, Phys. Rev. B 57, 5661 (1998).
43. J. Xie, S.P. Chen, J.S. Tse, S. de Gironcoli, and S. Baroni, Phys. Rev. B 60, 9444 (1999).
44. B.R. Wu and J. Xu, Phys. Rev. B 60, 2964 (1999).
45. J.J. Zhao, S. Scandolo, J. Kohanoff, G.L. Chiarotti, and E. Tosatti, Appl. Phys. Lett. 75, 487 (1999).
46. P. Hohenberg and W. Kohn, Phys. Rev. 136, B 864 (1964).
47. W. Kohn and L.J. Sham, Phys. Rev. 140, A 1133 (1965).
48. J.P. Perdew and Y. Wang, Phys. Rev. B 45, 13-244 (1992).
49. J.P. Perdew, S. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
50. 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); URL http://www.abinit.org.
51. S. Goedecker, SIAM J. Sci. Comput. (USA) 18, 1605 (1997).
52. M. Payne, M. Teter, D. Allan, T. Arias, and J. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992).
53. X. Gonze, Phys. Rev. B 54, 4383 (1996).
54. P. Blacha, K. Schwarz, G.K.H. Madsen, D. Kvasnicka, and J. Luitz, WIEN2k, an augmented plane wave+local orbitals program for calculating crystal properties (Karlheinz Schwarz, Techn. Universität Wien, Austria, 2001).
55. E. Sjösted, L. Nordström, and D.J. Singh, Solid State Commun. 114, 15 (2000).
56. G.K.H. Madsen, P. Blaha, K. Schwarz, E. Sjöstedt, and L. Nordström, Phys. Rev. B 64, 195134 (2001).
57. G. Kresse and J. Hafner, Phys. Rev. B 47, R558 (1993);
58. G. Kresse, Ph.D. thesis, Technische Universität Wien, 1993.
59. G. Kresse and J. Furthmüller, Comput. Mater. Sci. 6, 15 (1996);
60. G. Kresse J. Furthmüller Phys. Rev. B 54, 11-169 (1996).
61. G. Kresse and J. Joubert, Phys. Rev. B 59, 1758 (1999).
62. P.E. Blöchl, Phys. Rev. B 50, 17-953 (1994).
63. C. Hartwigsen, S. Goedecker, and J. Hutter, Phys. Rev. B 58, 3641 (1998).
64. X. Gonze (private communication); www.abinit.org.
65. O.H. Nielsen and R.M. Martin, Phys. Rev. Lett. 50, 697 (1983).
66. O.H. Nielsen and R.M. Martin, Phys. Rev. B 32, 3780 (1985).
67. H.J. Monkhorst and J.D. Pack, Phys. Rev. B 13, 5188 (1976).
68. O. Jepsen and O.K. Andersen, Solid State Commun. 9, 1763 (1971).
69. P.E. Blöchl, O. Jepsen, and O.K. Andersen, Phys. Rev. B 49, 16-223 (1994).
70. T. Sato, K. Ohashi, T. Sudoh, K. Haruna, and H. Maeta, Phys. Rev. B 65, 092102 (2002);
71. F.D. Murnaghan, Proc. Natl. Acad. Sci. U.S.A. 30, 244 (1944).
72. F. Birch, J. Geophys. Res. 83, 1257 (1978).
73. P. Vinet, J. Ferrante, J. R. Smith, and J.H. Rose, J. Phys.: Condens. Matter 19, L 467 (1986).
74. W.B. Holzapfel, Rep. Prog. Phys. 59, 29 (1996).
75. F.D. Stacey, B.J. Brennan, and R.D. Irvine, Geophys. Surv. 4, 189 (1981).
76. S. Gaurav, B.S. Sharma, S.B. Sharma, and S.C. Upadhyaya, Physica B 322, 328 (2002).
77. C.P. Herrero and R. Ramirez, Phys. Rev. B 63, 024103 (2001).
78. G.J. Piermarini, S. Block, J.D. Barnett, and R.A. Forman, J. Appl. Phys. 46, 2774 (1975).
79. O. Grasset, High Press. Res. 21, 139 (2001).
80. K. Nakano, Y. Akahama, and Y. Ohishi, Jpn. J. Appl. Phys. 39, 1249 (1978).
81. H.K. Mao, P.M. Bell, J.W. Shaner, and D.J. Steinberg, J. Appl. Phys. 49, 3276 (1978).
82. C.-S. Zha, H. Mao, and R.J. Hemley, Proc. Natl. Acad. Sci. U.S.A. 97, 13-494 (2000).