Ab initio lattice dynamics and structural stability of MgO

Journal of Chemical Physics

Volumn 118, Issue 22, 2003, Pages 10174-10182

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

^a UNIVERSITY COLLEGE LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

CRYSTAL STRUCTURE; GIBBS FREE ENERGY; LATTICE VIBRATIONS; METALLIZING; NUMERICAL ANALYSIS; PERMITTIVITY; PERTURBATION TECHNIQUES; PHASE DIAGRAMS; PHASE TRANSITIONS; PROBABILITY DENSITY FUNCTION; THERMODYNAMIC PROPERTIES;

DENSITY FUNCTIONAL PERTURBATION THEORY; STRUCTURAL STABILITY;

MAGNESIA;

EID: 0038608262     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1570394     Document Type: Article

References (69)

1. T. S. Duffy, R. J. Hemley, and H.-K. Mao, Phys. Rev. Lett. 74, 1371 (1995).
2. M. Causà, R. Dovesi, C. Pisani, and C. Roetti, Phys. Rev. B 33, 1308 (1986).
3. M.J. Mehl R.E. Cohen, and H. Krakauer, J. Geophys. Res. [Solid Earth] 93, 8009 (1988).
4. S. T. Wier, Y. K. Vohra, and A. L. Ruoff, Phys. Rev. B 33, 4221 (1986).
5. A. R. Oganov and P. I. Dorogokupets, Phys. Rev. B (to be published).
6. J. E. Jaffe, J. A. Snyder, Z. Lin, and A. C. Hess, Phys. Rev. B 62, 1660 (2000).
7. M.-P. Habas, R. Dovesi, and A. Lichanot, J. Phys.: Condens. Matter 10, 6897 (1998).
8. C.-S. Zha, H.-K. Mao, and R. J. Hemley, Proc. Natl. Acad. Sci. U.S.A. 97, 13494 (2000).
9. M. Matsui, S. C. Parker, and M. Leslie, Am. Mineral. 85, 312 (2000).
10. A. Strachan, T. Çaǧin, and W. A. Goddard III, Phys. Rev. B 60, 15084 (1999).
11. N. D. Drummond and G. J. Ackland Phys. Rev. B 65, 184104 (2002).
12. S. Baroni, P. Gianozzi, and A. Testa, Phys. Rev. Lett. 58, 1861 (1987).
13. S. Baroni, S. de Gironcoli, A. Dal Corso, and P. Gianozzi, Rev. Mod. Phys. 73, 515 (2001).
14. X. Gonze, Phys. Rev. B 55, 10337 (1997).
15. X. Gonze and C. Lee, Phys. Rev. B 55, 10355 (1997).
16. A. Strachan, T. Çaǧin, and W. A. Goddard III, Phys. Rev. B 63, 096102 (2001).
17. R. E. Cohen and Z. Gong, Phys. Rev. B 50, 12301 (1994).
18. A. B. Belonoshko and L. S. Dubrovinski, Am. Mineral. 81, 303 (1996).
19. A. B. Belonoshko and L. S. Dubrovinsky, Geochim. Cosmochim. Acta 60, 1645 (1996).
20. L. Voçadlo and G. D. Price, Phys. Chem. Miner. 23, 42 (1996).
21. A. Zerr and R. Boehler, Nature (London) 371, 506 (1994).
22. X. Gonze, J.-M. Beuken, R. Caracas et al., Comput. Mater. Sci. 25, 478 (2002).
23. S. Goedecker, SIAM J. Sci. Comput. (USA) 18, 1605 (1997).
24. M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992).
25. X. Gonze, Phys. Rev. B 54, 4383 (1996).
26. J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992)
27. N. Troullier and J. L. Martins, Phys. Rev. B 53, 1993 (1991).
28. S. G. Louie, S. Froyen, and M. L. Cohen, Phys. Rev. B 26, 1738 (1982).
29. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964).
30. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).
31. J. P. Perdew and S. Kurth, in Density Functionals: Theory and Applications, edited by D. P. Joubert Lect. Notes Phys. 500 (Springer, Berlin, 1998), pp. 8-59
32. S. Kurth, J. P. Perdew, and P. Blaha, Int. J. Quantum Chem. 75, 889 (1999).
33. A. Zupan, P. Blaha, K. Schwarz, and J. P. Perdew, Phys. Rev. B 58, 11266 (1998).
34. A. R. Oganov and J. P. Brodholt, Phys. Chem. Miner. 27, 430 (2000).
35. A. R. Oganov, J. P. Brodholt, and G. D. Price, Earth Planet. Sci. Lett. 184, 555 (2001).
36. A. R. Oganov, J. P. Brodholt, and G. D. Price, Nature (London) 411, 934 (2001).
37. A. R. Oganov, G. D. Price and J. P. Brodholt, Acta Crystallogr., Sect. A: Found. Crystallogr. 57, 548 (2001).
38. J. P. Brodholt, A. R. Oganov, and G. D. Price, Trans. R. Soc. London, Ser. A 360, 2507 (2002).
39. 1 bohr=0.529 177 Å 1 Ha=27.211 396 eV.
40. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976).
41. B. B. Karki, R. M. Wentzcovitch, S. de Gironcoli, and S. Baroni, Phys. Rev. B 61, 8793 (2000).
42. B. B. Karki, L. Stixrude, S. J. Clark, M. C. Warren, G. J. Ackland, and J. Crain, Am. Mineral. 82, 51 (1997).
43. S. Speziale, C.-S. Zha, T. S. Duffy, R. J. Hemley, and H.-K. Mao, J. Geophys. Res. [Solid Earth] 106, 515 (2001).
44. J. R. Jasperse, A. Kahan, J. N. Plendl, and S. S. Mitra, Phys. Rev. 146, 526 (1966).
45. R. A. Robie and B. S. Hemingway, U.S. Geological Survey Bulletin No. 2131, Washington, 1995.
46. G. Peckham, Proc. Phys. Soc. London 90, 657 (1967).
47. M. J. L. Sangster, G. Peckham, and D. H. Saunderson, J. Phys. C 3, 1026 (1970)
48. O. Schütt, P. Pavone, W. Windl, K. Karch, and D. Strauch, Phys. Rev. B 50, 3746 (1994).
49. K. Parlinski, J. Laziewski, and Y. Kawazoe, J. Phys. Chem. Solids 61, 87 (2000).
50. Ph. Ghosez, J.-P. Michenaud, and X. Gonze, Phys. Rev. B 58, 6224 (1998).
51. X. Gonze, Ph. Ghosez, and R. W. Godby, Phys. Rev. Lett. 74, 4035 (1995).
52. 3.
53. P. Vinet, J. Ferrante, J. R. Smith, and J. H. Rose, J. Phys. C 19, L467 (1986).
54. P. Vinet, J. H. Rose, J. Ferrante, and J. R. Smith, J. Phys.: Condens Matter 1, 1941 (1989).
55. J. Hama and K. Suito, J. Phys.: Condens. Matter 8, 67 (1996).
56. In classical mechanics, δS is finite as T→0 K and, therefore, d P/dT tends to a nonzero value as T → 0 K.
57. A. B. Belonoshko, Phys. Rev. B 63, 096101 (2001).
58. J. Hama, Phys. Lett. A 105, 303 (1984).
59. J. C. Boettger, Phys. Rev. B 33, 6788 (1986).
60. Y. Wang and J. P. Perdew, Phys. Rev. B 44, 13298 (1991).
61. P. E. Blöchl, Phys. Rev. B 50, 17953 (1994).
62. G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999).
63. G. Kresse and J. Furthmüller, Comput. Mater. Sci. 6, 15 (1966).
64. P. Pavone, S. Baroni, and S. de Gironcoli, Phys. Rev. B 57, 10421 (1998).
65. K. Gaäl-Nagy, M. Schmitt, P. Pavone, and D. Strauch, Comput. Mater. Sci. 22, 49 (2001).
66. A. Zerr, A. Diegler, and R. Boehler, Science 281, 243 (1998).
67. J.-P. Poirier, Introduction to the Physics of the Earth's Interior (Cambridge University Press, Cambridge, 2000).
68. V. N. Zharkov and V. A. Kalinin, Equations of State of Solids at High Pressures and Temperatures (Consultants Bureau, New York, 1971).
69. M. S. T. Bukowinski, Annu. Rev. Earth Planet Sci. 22, 167 (1994).