Structural stability of silica at high pressures and temperatures

Physical Review B - Condensed Matter and Materials Physics

Volumn 71, Issue 6, 2005, Pages

  Oganov, Artem R ^a   Gillan, Michael J ^b   Price, G David ^b  

^a ETH ZURICH   (Switzerland)

^b UNIVERSITY COLLEGE LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

PYRITE; SILICON DIOXIDE;

ARTICLE; CALCULATION; DENSITY FUNCTIONAL THEORY; HIGH TEMPERATURE PROCEDURES; HYPERBARISM; MOLECULAR STABILITY; PHASE TRANSITION; STRUCTURE ANALYSIS;

EID: 16344378430     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.71.064104     Document Type: Article

References (62)

1. S. M. Stishov and S. V. Popova, Geokhimiya 10, 837 (1961).
2. R. J. Angel, N. L. Ross, F. Seifert, and T. F. Fliervoet, Nature (London) 384, 441 (1996).
3. A. R. Oganov, G. D. Price, and J. P. Brodholt, Acta Crystallogr., Sect. A: Found. Crystallogr. 57, 548 (2001).
4. R. E. Cohen, in High Pressure Research in Mineral Physics: Application to Earth and Planetary Science, edited by M. H. Manghnani and Y. Syono (AGU, Washington, D.C., 1992).
5. K. J. Kingma, R. E. Cohen, R. J. Hemley, and H.-K. Mao, Nature (London) 374, 243 (1995).
6. B. B. Karki, M. C. Warren, L. Stixrude, G. J. Ackland, and J. Grain, Phys. Rev. B 55, 3465 (1997); 56, 2884(E) (1997).
7. B. B. Karki, M. C. Warren, L. Stixrude, G. J. Ackland, and J. Grain, Phys. Rev. B 55, 3465 (1997); 56, 2884(E) (1997).
8. D. M. Teter, R. J. Hemley, G. Kresse, and J. Hafner, Phys. Rev. Lett. 80, 2145 (1998).
9. L. S. Dubrovinsky, S. K. Saxena, P. Lazor, R. Ahuja, O. Eriksson, J. M. Wills, and B. Johansson, Nature (London) 388, 362 (1997).
10. D. Andrault, G. Piquet, F. Guyot, and M. Hanfland, Science 282, 720 (1998).
11. S. R. Shieh, T. S. Duffy, and B. Li, Phys. Rev. Lett. 89, 255507 (2002).
12. R. J. Hemley, J. Shu, M. A. Carpenter, J. Hu, H.-K. Mao, and K. J. Kingma, Solid State Commun. 114, 527 (2000).
13. M. A. Carpenter, R. J. Hemley, and H. K. Mao, J. Geophys. Res. 105, 10807 (2000); for a review on lower-mantle discontinuities see L. Vinnik, M. Kato, and H. Kawakatsu, Geophys. J. Int. 147, 41 (2001).
14. M. A. Carpenter, R. J. Hemley, and H. K. Mao, J. Geophys. Res. 105, 10807 (2000); for a review on lower-mantle discontinuities see L. Vinnik, M. Kato, and H. Kawakatsu, Geophys. J. Int. 147, 41 (2001).
15. L. S. Dubrovinsky, N. A. Dubrovinskaya, S. K. Saxena, F. Tutti, S. Rekhi, T. LeBihan, G. Shen, and J. Hu, Chem. Phys. Lett. 333, 264 (2001).
16. V. P. Prakapenka, G. Shen, L. S. Dubrovinsky, M. L. Rivers, and S. R. Sutton, J. Phys. Chem. Solids 65, 1537 (2004).
17. J. Haines, J. M. Leger, and O. Schulte, Science 271, 629 (1996).
18. S. Ono, T. Tsuchiya, K. Hirose, and Y. Ohishi, Phys. Rev. B 68, 014103 (2003).
19. S. Baroni, S. de Gironcoli, A. Dal Corso, and P. Gianozzi, Rev. Mod. Phys. 73, 515 (2001).
20. 2-III transitions, respectively.
21. 2-III transitions, respectively.
22. 2-III transitions, respectively.
23. 2-III transitions, respectively.
24. 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). ABINIT code is a common project of the Université Catholique de Louvain, Corning Inc., and other contributors (URL: //www.abinit.org). ABINIT relies on an efficient fast Fourier transform algorithm [S. Goedecker, SIAM J. Sci. Comput. (USA) 18, 1605 (1997)] for the conversion of wave functions between real and reciprocal space, on the adaptation to a fixed potential of the band-by-band conjugate gradient method [M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992)] and on a potential-based conjugate-gradient algorithm for the determination of the self-consistent potential [X. Gonze, Phys. Rev. B 54, 4383 (1996)]. Technical details on the computation of responses to atomic displacements and homogeneous electric fields can be found in [X. Gonze, ibid. 55, 10 337 (1997)], and the subsequent computation of dynamical matrices, Born effective charges, dielectric permittivity tensors, and inter-atomic force constants was described in Ref. 22.
25. 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). ABINIT code is a common project of the Université Catholique de Louvain, Corning Inc., and other contributors (URL: //www.abinit.org). ABINIT relies on an efficient fast Fourier transform algorithm [S. Goedecker, SIAM J. Sci. Comput. (USA) 18, 1605 (1997)] for the conversion of wave functions between real and reciprocal space, on the adaptation to a fixed potential of the band-by-band conjugate gradient method [M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992)] and on a potential-based conjugate-gradient algorithm for the determination of the self-consistent potential [X. Gonze, Phys. Rev. B 54, 4383 (1996)]. Technical details on the computation of responses to atomic displacements and homogeneous electric fields can be found in [X. Gonze, ibid. 55, 10 337 (1997)], and the subsequent computation of dynamical matrices, Born effective charges, dielectric permittivity tensors, and inter-atomic force constants was described in Ref. 22.
26. 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). ABINIT code is a common project of the Université Catholique de Louvain, Corning Inc., and other contributors (URL: //www.abinit.org). ABINIT relies on an efficient fast Fourier transform algorithm [S. Goedecker, SIAM J. Sci. Comput. (USA) 18, 1605 (1997)] for the conversion of wave functions between real and reciprocal space, on the adaptation to a fixed potential of the band-by-band conjugate gradient method [M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992)] and on a potential-based conjugate-gradient algorithm for the determination of the self-consistent potential [X. Gonze, Phys. Rev. B 54, 4383 (1996)]. Technical details on the computation of responses to atomic displacements and homogeneous electric fields can be found in [X. Gonze, ibid. 55, 10 337 (1997)], and the subsequent computation of dynamical matrices, Born effective charges, dielectric permittivity tensors, and inter-atomic force constants was described in Ref. 22.
27. 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). ABINIT code is a common project of the Université Catholique de Louvain, Corning Inc., and other contributors (URL: //www.abinit.org). ABINIT relies on an efficient fast Fourier transform algorithm [S. Goedecker, SIAM J. Sci. Comput. (USA) 18, 1605 (1997)] for the conversion of wave functions between real and reciprocal space, on the adaptation to a fixed potential of the band-by-band conjugate gradient method [M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992)] and on a potential-based conjugate-gradient algorithm for the determination of the self-consistent potential [X. Gonze, Phys. Rev. B 54, 4383 (1996)]. Technical details on the computation of responses to atomic displacements and homogeneous electric fields can be found in [X. Gonze, ibid. 55, 10 337 (1997)], and the subsequent computation of dynamical matrices, Born effective charges, dielectric permittivity tensors, and inter-atomic force constants was described in Ref. 22.
28. 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). ABINIT code is a common project of the Université Catholique de Louvain, Corning Inc., and other contributors (URL: //www.abinit.org). ABINIT relies on an efficient fast Fourier transform algorithm [S. Goedecker, SIAM J. Sci. Comput. (USA) 18, 1605 (1997)] for the conversion of wave functions between real and reciprocal space, on the adaptation to a fixed potential of the band-by-band conjugate gradient method [M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992)] and on a potential-based conjugate-gradient algorithm for the determination of the self-consistent potential [X. Gonze, Phys. Rev. B 54, 4383 (1996)]. Technical details on the computation of responses to atomic displacements and homogeneous electric fields can be found in [X. Gonze, ibid. 55, 10 337 (1997)], and the subsequent computation of dynamical matrices, Born effective charges, dielectric permittivity tensors, and inter-atomic force constants was described in Ref. 22.
29. 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). ABINIT code is a common project of the Université Catholique de Louvain, Corning Inc., and other contributors (URL: //www.abinit.org). ABINIT relies on an efficient fast Fourier transform algorithm [S. Goedecker, SIAM J. Sci. Comput. (USA) 18, 1605 (1997)] for the conversion of wave functions between real and reciprocal space, on the adaptation to a fixed potential of the band-by-band conjugate gradient method [M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992)] and on a potential-based conjugate-gradient algorithm for the determination of the self-consistent potential [X. Gonze, Phys. Rev. B 54, 4383 (1996)]. Technical details on the computation of responses to atomic displacements and homogeneous electric fields can be found in [X. Gonze, ibid. 55, 10 337 (1997)], and the subsequent computation of dynamical matrices, Born effective charges, dielectric permittivity tensors, and inter-atomic force constants was described in Ref. 22.
30. N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (1991).
31. S. G. Louie, S. Froyen, and M. L. Cohen, Phys. Rev. B 26, 1738 (1982).
32. X. Gonze and C. Lee, Phys. Rev. B 55, 10 355 (1997).
33. A. R. Oganov, M. J. Gillan, and G. D. Price, J. Chem. Phys. 118, 10 174 (2003).
34. V from the reported Cp.
35. P.
36. A. R. Oganov and G. D. Price, J. Chem. Phys. (to be published).
37. P.
38. P. Vinet, J. H. Rose, J. Ferrante, and J. R. Smith, J. Phys.: Condens. Matter 1, 1941 (1989).
39. A. R. Oganov and S. Ono, Nature (London) 430, 445 (2004).
40. R. F. W. Bader, Atoms in Molecules. A Quantum Theory (Oxford University Press, Oxford, 1990).
41. A. D. Becke and K. E. Edgecombe, J. Chem. Phys. 92, 5397 (1990).
42. H. L. Schmider and A. D. Becke, J. Mol. Struct. 527, 51 (2000).
43. J. A. Akins and T. J. Ahrens, Geophys. Res. Lett. 29, 1394 (2002).
44. S. Ono, K. Hirose, M. Murakami, and M. Isshiki, Earth Planet. Sci. Lett. 197, 187 (2002); M. Murakami, K. Hirose, S. Ono, and Y. Ohishi, Geophys. Res. Lett. 30, 1207 (2003).
45. S. Ono, K. Hirose, M. Murakami, and M. Isshiki, Earth Planet. Sci. Lett. 197, 187 (2002); M. Murakami, K. Hirose, S. Ono, and Y. Ohishi, Geophys. Res. Lett. 30, 1207 (2003).
46. T. Tsuchiya, R. Caracas, and J. Tsuchiya, Geophys. Res. Lett. 31, L11610 (2004).
47. S. K. Saxena L. S. Dubrovinsky, P. Lazor, Y. Cerenius, P. Häggkvist, M. Hanfland, and J. Hu, Science 274, 1357 (1996).
48. A. R. Oganov, J. P. Brodholt, and G. D. Price, Nature (London) 411, 934 (2001); in EMU Notes in Mineralogy, edited by C. M. Gramaccioli (Eötvös University Press, Budapest, 2002), Vol. 4, pp. 83-170.
49. A. R. Oganov, J. P. Brodholt, and G. D. Price, Nature (London) 411, 934 (2001); in EMU Notes in Mineralogy, edited by C. M. Gramaccioli (Eötvös University Press, Budapest, 2002), Vol. 4, pp. 83-170.
50. S. H. Shim, T. S. Duffy, R. Jeanloz, and G. Shen, Geophys. Res. Lett. 31, L10603 (2004).
51. G. Serghiou, A. Zerr, and R. Boehler, Science 280, 2093 (1998).
52. T. Lay and D. V. Helmberger, Geophys. Res. Lett. 10, 63 (1983).
53. B. B. Karki, L. Stixrude, and J. Grain, Geophys. Res. Lett. 24, 3269 (1997).
54. M. Panning and B. Romanowicz, Science 303, 351 (2004).
55. N. A. Dubrovinskaia and L. S. Dubrovinsky, Mater. Chem. Phys. 68, 77 (2001).
56. G. Kresse and J. Furthmüller, Comput. Mater. Sci. 6, 15 (1996); Phys. Rev. B 54, 11 169 (1996).
57. G. Kresse and J. Furthmüller, Comput. Mater. Sci. 6, 15 (1996); Phys. Rev. B 54, 11 169 (1996).
58. J. B. Neaton and N. W. Ashcroft, Nature (London) 400, 141 (1999).
59. A. R. Oganov, J. P. Brodholt, and G. D. Price, Phys. Earth Planet. Inter. 122, 277 (2000).
60. I. D. Brown, Acta Crystallogr., Sect. B: Struct. Sci. 48, 553 (1992).
61. N. A. Dubrovinskaia, L. S. Dubrovinsky, R. Ahuja, V. B. Prokopenko, V. Dmitriev, H.-P. Weber, J. M. Osorio-Guillen, and B. Johansson, Phys. Rev. Lett. 87, 275501 (2001).
62. J. F. Lin, O. Degtyareva, C. T. Prewitt, P. Dera, N. Sata, E. Gregoryanz, H.-K. Mao, and R. J. Hemley, Nat. Mater. 3, 389 (2004).