First-principles calculations of carbon clathrates: Comparison to silicon and germanium clathrates

Physical Review B - Condensed Matter and Materials Physics

Volumn 82, Issue 7, 2010, Pages

  Connétable, Damien ^a  

^a UNIVERSITÉ DE TOULOUSE   (France)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 77957578429     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.82.075209     Document Type: Article

References (57)

1. J. L. Cohn, G. S. Nolas, V. Fessatidis, T. H. Metcalf, and G. A. Slack, Phys. Rev. Lett. 82, 779 (1999). 10.1103/PhysRevLett.82.779
2. J. S. Tse, K. Uehara, R. Rousseau, A. Ker, C. I. Ratcliffe, M. A. White, and G. MacKay, Phys. Rev. Lett. 85, 114 (2000). 10.1103/PhysRevLett.85.114
3. L. Qiu, M. A. White, Z. Li, J. S. Tse, C. I. Ratcliffe, C. A. Tulk, J. Dong, and O. F. Sankey, Phys. Rev. B 64, 024303 (2001). 10.1103/PhysRevB.64. 024303
4. G. S. Nolas, J.-M. Ward, J. Gryko, L. Qiu, and M. A. White, Phys. Rev. B 64, 153201 (2001). 10.1103/PhysRevB.64.153201
5. D. Connétable, V. Timoshevskii, E. Artacho, and X. Blase, Phys. Rev. Lett. 87, 206405 (2001). 10.1103/PhysRevLett.87.206405
6. G. Benedek, M. Bernasconi, and A. Gambirasio, Phys. Status Solidi B 237, 296 (2003). 10.1002/pssb.200301764
7. M. Bernasconi, S. Gaito, and G. Benedek, Phys. Rev. B 61, 12689 (2000). 10.1103/PhysRevB.61.12689
8. D. Connétable, Phys. Rev. B 75, 125202 (2007). 10.1103/PhysRevB.75.125202
9. H. Kawaji, H. O. Horie, S. Yamanaka, and M. Ishikawa, Phys. Rev. Lett. 74, 1427 (1995). 10.1103/PhysRevLett.74.1427
10. D. Connétable, V. Timoshevskii, B. Masenelli, J. Beille, J. Marcus, B. Barbara, A. M. Saitta, G.-M. Rignanese, P. Mélinon, S. Yamanaka, and X. Blase, Phys. Rev. Lett. 91, 247001 (2003). 10.1103/PhysRevLett. 91.247001
11. A. San-Miguel, P. Kéghélian, X. Blase, P. Mélinon, A. Perez, J. P. Itié, A. Polian, E. Reny, C. Cros, and M. Pouchard, Phys. Rev. Lett. 83, 5290 (1999). 10.1103/PhysRevLett.83.5290
12. G. B. Adams, M. O'Keeffe, A. A. Demkov, O. F. Sankey, and Y.-M. Huang, Phys. Rev. B 49, 8048 (1994). 10.1103/PhysRevB.49.8048
13. C. A. Perottoni and J. A. H. da Jornada, J. Phys.: Condens. Matter 13, 5981 (2001). 10.1088/0953-8984/13/26/313
14. R. Nesper, K. Vogel, and P. E. Blöchl, Angew. Chem. 32, 701 (1993). 10.1002/anie.199307011
15. G. Benedek and L. Colombo, Mater. Sci. Forum 232, 247 (1996) 10.4028/www.scientific.net/MSF.232.247
16. I. Spagnolatti, M. Bernasconi, and G. Benedek, Eur. Phys. J. B 34, 63 (2003). 10.1140/epjb/e2003-00197-0
17. N. Rey, A. Munoz, P. Rodriguez-Hernández, and A. San-Miguel, J. Phys.: Condens. Matter 20, 215218 (2008). 10.1088/0953-8984/20/21/215218
18. X. Blase, Phys. Rev. B 67, 035211 (2003). 10.1103/PhysRevB.67.035211
19. D. Connétable and X. Blase, Appl. Surf. Sci. 226, 289 (2004). 10.1016/j.apsusc.2003.11.043
20. X. Blase, P. Gillet, A. San Miguel, and P. Melinon, Phys. Rev. Lett. 92, 215505 (2004). 10.1103/PhysRevLett.92.215505
21. F. Zipoli, M. Bernasconi, and G. Benedek, Phys. Rev. B 74, 205408 (2006). 10.1103/PhysRevB.74.205408
22. A. San-Miguel and P. Toulemonde, High Press. Res. 25, 159 (2005). 10.1080/08957950500319464
23. P. Mélinon, P. Kéghélian, X. Blase, J. Le Brusc, A. Perez, E. Reny, C. Cros, and M. Pouchard, Phys. Rev. B 58, 12590 (1998). 10.1103/PhysRevB.58.12590
24. P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. Fabris, G. Fratesi, S. de Gironcoli, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, J. Phys.: Condens. Matter 21, 395502 (2009). 10.1088/0953-8984/21/39/395502
25. J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981). 10.1103/PhysRevB.23.5048
26. D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. 45, 566 (1980). 10.1103/PhysRevLett.45.566
27. N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (1991) 10.1103/PhysRevB.43.1993
28. N. Troullier and J. L. Martins, Solid State Commun. 74, 613 (1990). 10.1016/0038-1098(90)90686-6
29. L. Kleinman and D. M. Bylander, Phys. Rev. Lett. 48, 1425 (1982). 10.1103/PhysRevLett.48.1425
30. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976). 10.1103/PhysRevB.13.5188
31. S. Baroni and R. Resta, Phys. Rev. B 33, 7017 (1986). 10.1103/PhysRevB.33.7017
32. S. Baroni, P. Giannozzi, and A. Testa, Phys. Rev. Lett. 58, 1861 (1987). 10.1103/PhysRevLett.58.1861
33. C. Kittel, Introduction to Solid State Physics (Wiley, New York, 1996).
34. G. S. Nolas, M. Beekman, J. Gryko, G. A. Lamberton, T. M. Tritt, and P. F. McMillan, Appl. Phys. Lett. 82, 910 (2003) 10.1063/1.1544640.
35. K. Moriguchi, S. Munetoh, A. Shintani, and T. Motooka, Phys. Rev. B 64, 195409 (2001). 10.1103/PhysRevB.64.195409
36. J. Dong and O. F. Sankey, J. Phys.: Condens. Matter 11, 6129 (1999). 10.1088/0953-8984/11/32/305
37. A. M. Guloy, R. Ramlau, Z. Tang, W. Schnelle, M. Baitinger, and Y. Grin, Nature (London) 443, 320 (2006) 10.1038/nature05145.
38. K. Moriguchi, S. Munetoh, and A. Shintani, Phys. Rev. B 62, 7138 (2000). 10.1103/PhysRevB.62.7138
39. F. D. Murnaghan, Proc. Natl. Acad. Sci. U.S.A. 30, 244 (1944). 10.1073/pnas.30.9.244
40. J. Gryko, P. F. McMillan, R. F. Marzke, G. K. Ramachandran, D. Patton, S. K. Deb, and O. F. Sankey, Phys. Rev. B 62, R7707 (2000). 10.1103/PhysRevB.62. R7707
41. J. Zhao, A. Buldum, J. P. Lu, and C. Y. Fong, Phys. Rev. B 60, 14177 (1999). 10.1103/PhysRevB.60.14177
42. G. S. Nolas, C. A. Kendziora, J. Gryko, J. Dong, C. W. Myles, A. Poddar, and O. F. Sankey, J. Appl. Phys. 92, 7225 (2002). 10.1063/1.1523146
43. X. Tang, J. Dong, P. Hutchins, O. Shebanova, J. Gryko, P. Barnes, J. K. Cockroft, M. Vickers, and P. F. McMillan, Phys. Rev. B 74, 014109 (2006). 10.1103/PhysRevB.74.014109
44. M. Menon, E. Richter, and K. R. Subbaswamy, Phys. Rev. B 56, 12290 (1997). 10.1103/PhysRevB.56.12290
45. D. L. Rousseau, R. P. Bauman, and S. P. S. Porto, J. Raman Spectrosc. 10, 253 (1981). 10.1002/jrs.1250100152
46. Y. Guyot, B. Champagnon, E. Reny, C. Cros, M. Pouchard, P. Melinon, A. Perez, and I. Gregora, Phys. Rev. B 57, R9475 (1998). 10.1103/PhysRevB.57.R9475
47. It is interesting to note that vibrational properties of tin clathrates can too be deduced from germanium thanks a atomic weight ratio with a good accuracy.
48. P. Giannozzi, S. de Gironcoli, P. Pavone, and S. Baroni, Phys. Rev. B 43, 7231 (1991). 10.1103/PhysRevB.43.7231
49. P. Pavone, K. Karch, O. Schütt, W. Windl, D. Strauch, P. Giannozzi, and S. Baroni, Phys. Rev. B 48, 3156 (1993). 10.1103/PhysRevB.48.3156
50. M. Lazzeri and F. Mauri, Phys. Rev. Lett. 90, 036401 (2003). 10.1103/PhysRevLett.90.036401
51. D. Porezag and M. R. Pederson, Phys. Rev. B 54, 7830 (1996). 10.1103/PhysRevB.54.7830
52. J. Dong, O. F. Sankey, and G. Kern, Phys. Rev. B 60, 950 (1999). 10.1103/PhysRevB.60.950
53. J. C. Li, C. L. Wang, W. X. Wang, H. Peng, R. Z. Zhang, M. L. Zhao, J. Liu, J. L. Zhang, and L. M. Mei, J. Appl. Phys. 105, 043503 (2009). 10.1063/1.3078157
54. G. A. Slack and S. F. Bartram, J. Appl. Phys. 46, 89 (1975). 10.1063/1.321373
55. K. Biswas, C. W. Myles, M. Sanati, and G. S. Nolas, J. Appl. Phys. 104, 033535 (2008). 10.1063/1.2960580
56. J. Xie, S. P. Chen, J. S. Tse, S. de Gironcoli, and S. Baroni, Phys. Rev. B 60, 9444 (1999). 10.1103/PhysRevB.60.9444
57. B. B. Pate, I. Lindau, and W. E. Spicer, in Proceedings of the 17th International Conference on the Physics of Semiconductors, San Francisco, 1984, edited by, J. D. Chadi, and, W. A. Harrison, (Springer-Verlag, New York, 1985), p. 1181.