Thermodynamic stability of layered structures in compressed CO2

Physical Review B - Condensed Matter and Materials Physics

Volumn 79, Issue 14, 2009, Pages

  Lee, Mal Soon ^a   Montoya, Javier A ^b,c,d   Scandolo, Sandro ^a,c  

^a ABDUS SALAM INTERNATIONAL CENTRE FOR THEORETICAL PHYSICS   (Italy)

^b SISSA   (Italy)

^c DEMOCRITOS NATIONAL SIMULATION CENTER   (Italy)

^d GEOPHYSICAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 65149095002     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.79.144102     Document Type: Article

References (23)

1. M. Santoro and F. A. Gorelli, Chem. Soc. Rev. 35, 918 (2006). 10.1039/b604306m
2. P. F. McMillan, Nature (London) 441, 823 (2006). 10.1038/441823a (Pubitemid 43910410)
3. R. J. Hemley, C. T. Prewitt, and K. J. Kingma, Rev. Mineral. 29, 41 (1994).
4. M. Micoulaut, L. Cormier, and G. S. Henderson, J. Phys.: Condens. Matter 18, R753 (2006). 10.1088/0953-8984/18/45/R01
5. M. Guthrie, C. A. Tulk, C. J. Benmore, J. Xu, J. L. Yarger, D. D. Klug, J. S. Tse, H.-k. Mao, and R. J. Hemley, Phys. Rev. Lett. 93, 115502 (2004). 10.1103/PhysRevLett.93.115502
6. J. Dong, J. K. Tomfohr, and O. F. Sankey, Phys. Rev. B 61, 5967 (2000). 10.1103/PhysRevB.61.5967
7. J. Dong, J. K. Tomfohr, O. F. Sankey, K. Leinenweber, M. Somayazulu, and P. F. McMillan, Phys. Rev. B 62, 14685 (2000). 10.1103/PhysRevB.62.14685
8. B. Holm, R. Ahuja, A. Belonoshko, and B. Johansson, Phys. Rev. Lett. 85, 1258 (2000). 10.1103/PhysRevLett.85.1258
9. S. Serra, C. Cavazzoni, G. L. Chiarotti, S. Scandolo, and E. Tosatti, Science 284, 788 (1999). 10.1126/science.284.5415.788 (Pubitemid 29291340)
10. C. S. Yoo, H. Cynn, F. Gygi, G. Galli, V. Iota, M. Nicol, S. Carlson, D. Häusermann, and C. Mailhiot, Phys. Rev. Lett. 83, 5527 (1999). 10.1103/PhysRevLett.83.5527
11. V. Iota, C. S. Yoo, and H. Cynn, Science 283, 1510 (1999). 10.1126/science.283.5407.1510
12. J. Dong, J. K. Tomfohr, and O. F. Sankey, Science 287, 11a (2000). 10.1126/science.287.5450.11a
13. O. Tschauner, H.-K. Mao, and R. J. Hemley, Phys. Rev. Lett. 87, 075701 (2001). 10.1103/PhysRevLett.87.075701
14. V. Iota, C.-S. Yoo, J.-H. Klepeis, Z. Jenei, W. Evans, and H. Cynn, Nature Mater. 6, 34 (2007). 10.1038/nmat1800 (Pubitemid 46041473)
15. J. Sun, D. D. Klug, R. Martonák, J. A. Montoya, M.-S. Lee, S. Scandolo, and E. Tosatti, Proc. Natl. Acad. Sci. U.S.A. (to be published).
16. A. Togo, F. Oba, and I. Tanaka, Phys. Rev. B 77, 184101 (2008). 10.1103/PhysRevB.77.184101
17. http://www.quantum-espresso.org
18. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
19. S. Baroni, S. de Gironcoli, A. D. Corso, and P. Giannozzi, Rev. Mod. Phys. 73, 515 (2001). 10.1103/RevModPhys.73.515 (Pubitemid 33308395)
20. Y. Liang, C. R. Miranda, and S. Scandolo, Phys. Rev. Lett. 99, 215504 (2007). 10.1103/PhysRevLett.99.215504 (Pubitemid 350159228)
21. J. A. Montoya, R. Rousseau, M. Santoro, F. Gorelli, and S. Scandolo, Phys. Rev. Lett. 100, 163002 (2008). 10.1103/PhysRevLett.100.163002
22. P. Brüesch, Phonons: Theory and Experiments II (Springer, Berlin, 1986).
23. Pauling's ionic radii for the three ions are O (-II) =1.24, Si (IV) =0.40, and C (IV) =0.16. These radii are consistent with the measured Si-O bond lengths of 1.6 (our calculated value is 1.62) in tetrahedral silica at ambient pressure and also with our calculated C-O bond length of 1.40 in β -cristobalite at ambient pressure.