Structural stability and phase transitions in K8Si46 clathrate under high pressure

Physical Review Letters

Volumn 89, Issue 19, 2002, Pages

  Tse, John S ^a,b   Desgreniers, Serge ^b   Li, Zhi Qiang ^a   Ferguson, Michael R ^a   Kawazoe, Yoshiyuki ^c  

^a NATIONAL RESEARCH COUNCIL CANADA   (Canada)

^b UNIVERSITY OF OTTAWA   (Canada)

^c TOHOKU UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

AMORPHIZATION; BAND STRUCTURE; CRYSTAL SYMMETRY; CRYSTALLINE MATERIALS; ELECTRONIC STRUCTURE; PHASE TRANSITIONS; STOICHIOMETRY; THERMODYNAMIC PROPERTIES; X RAY DIFFRACTION ANALYSIS;

ANGLE DISPERSIVE X-RAY DIFFRACTION; BRAGG REFLECTION INTENSITIES; CLATHRATE; ELEMENTAL ANALYSIS; PHONON BAND STRUCTURE; POTENTIAL ENERGY SURFACE; RIETVELD ANALYSIS; STRUCTURAL STABILITY;

POTASSIUM COMPOUNDS;

EID: 0037021290     PISSN: 00319007     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevLett.89.195507     Document Type: Article

References (31)

1. C. Cros, M. Pouchard, and P. Hagenmuller, C.R. Acad. Sci. Paris 260, 4764 (1965).
2. J. S. Kasper, P. Hagenmuller, M. Pouchard, and C. Cros, Science 150, 1713 (1965).
3. F. Brunet et al., Phys. Rev. B 61, 16550 (2000), and references therein.
4. N. F. Mott, Solid State Chem. 6, 348 (1973).
5. J. L. Cohn et al., Phys. Rev. Lett. 82, 779 (1999)
6. J. S. Tse et al., Phys. Rev. Lett. 85, 114 (2000).
7. H. Kawaji et al., Phys. Rev. Lett. 74, 1427 (1995)
8. F. M. Grosche, Phys. Rev. Lett. 87, 247003 (2001).
9. J. J. Dong, O. F. Sankey, G. K. Ramachandran, and P. F. McMillan, J. Appl. Phys. 87, 7726 (2000), and references therein.
10. S. Yamanaka et al., Inorg. Chem. 39, 56 (2000)
11. E. Reny et al., Chem. Commun. 2505 (2000).
12. M. Bernasconi, S. Gaito, and G. Benedek, Phys. Rev. B 61, 12 689 (2001)
13. D. Connetable et al., Phys. Rev. Lett. 87, 206405 (2001).
14. A. San-Miguel et al., Phys. Rev. Lett. 83, 5290 (1999).
15. J. J. Dong, O. F. Sankey, and G. Kern, Phys. Rev. B 60, 950 (1999).
16. G. K. Ramachandran, P. F. McMillan, J. J. Dong, and O. F. Sankey, J. Solid State Chem. 154, 626 (2000).
17. S. Desgreniers, L. Beaulieu and I. Lepage, Phys. Rev. B 61, 8726 (2000).
18. The calculation of the total energy and Hellman-Feynman forces employing the Perdew-Zunger exchange correlation potential [J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981)]
19. were performed with the program VASP: G. Kresse and J. Furthmuller, Comput. Mater. Sci. 6, 15 (1996)
20. 7 eV and a 4 × 4 × 4 Monkhorst-Pack k-point mesh was used for the Brillouin zone integration.
21. J. S. Tse, Z. Q. Li, and K. Uehara, Europhys. Lett. 56, 261 (2001).
22. K. Parlinski, Z. Q. Li, and Y. Kawazoe, Phys. Rev. Lett. 78, 4063 (1997).
23. L. Qiu et al., Phys. Rev. B 64, 024303 (2001).
24. J. S. Tse, M. L. Klein, and I. R. McDonald, J. Chem. Phys. 78, 2096 (1983).
25. P. Mélinon et al., Phys. Rev. B 59, 10 099 (1999).
26. Y. P. Handa, J. S. Tse, D. D. Klug, and E. Whalley, J. Chem. Phys. 94, 623 (1991).
27. J. S. Tse et al., Nature (London) 369, 724 (1994).
28. J. S. Tse and D. D. Klug, Phys. Rev. Lett. 67, 3559 (1991).
29. J. Z. Hu and I. L. Spain, Solid State Commun. 51, 263 (1984)
30. H. Olijnyk, S. K. Sikka, and W. B. Holzapfel, Phys. Lett. 103A, 137 (1984).
31. M. Hanfland et al., Phys. Rev. Lett. 82, 1197 (1999).