First-principles calculations of the vibrational and thermal properties of the type-I clathrates Ba8 Ga16 Six Ge30-x and Sr8 Ga16 Six Ge30-x

Physical Review B - Condensed Matter and Materials Physics

Volumn 78, Issue 19, 2008, Pages

  Nenghabi, Emmanuel N ^a   Myles, Charles W ^a  

^a TEXAS TECH UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 56349116190     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.78.195202     Document Type: Article

References (39)

1. J. Martin, S. Erickson, G. S. Nolas, P. Alboni, T. M. Tritt, and J. Yang, J. Appl. Phys. 10.1063/1.2171775 99, 044903 (2006), and references therein
2. J. Martin, G. S. Nolas, H. Wang, and J. Yang, J. Appl. Phys. 10.1063/1.2817400 102, 103719 (2007).
3. J. Dong, O. F. Sankey, G. K. Ramachandran, and P. F. McMillan, J. Appl. Phys. 10.1063/1.373447 87, 7726 (2000).
4. K. Moriguchi, S. Munetoh, and A. Shintani, Phys. Rev. B 10.1103/PhysRevB.62.7138 62, 7138 (2000).
5. N. P. Blake, L. Møllnitz, G. Kresse, and H. Metiu, J. Chem. Phys. 10.1063/1.479615 111, 3133 (1999).
6. N. P. Blake, S. Latturner, J. D. Bryan, G. D. Stucky, and H. Metiu, J. Chem. Phys. 10.1063/1.1397324 115, 8060 (2001).
7. G. S. Nolas, G. A. Slack, and S. B. Schujman, in Recent Trends in Thermoelectric Materials Research I, Semiconductors and Semimetals Vol. 69, edited by, T. M. Tritt, (Academic, San Diego, 2000), and references therein.
8. T. M. Tritt, in Recent Trends in Thermoelectric Materials Research II, Semiconductors and Semimetals Vol. 70, edited by, R. K. Willardson, and, E. R. Weber, (Academic, San Diego, 2001).
9. G. A. Slack, in CRC Handbook of Thermoelectrics, edited by, D. M. Rowe, (CRC, Boca Raton, 1995), pp. 407-440.
10. G. A. Slack, in Proceedings of Thermoelectric Materials: New Directions and Approaches, MRS Symposia Proceedings No. 478 (Materials Research Society, Pittsburgh, 1997), p. 47.
11. G. S. Nolas, D. T. Morelli, and T. M. Tritt, Annu. Rev. Mater. Sci. 10.1146/annurev.matsci.29.1.89 29, 89 (1999).
12. G. S. Nolas, J. L. Cohn, G. A. Slack, and S. B. Schujman, Appl. Phys. Lett. 10.1063/1.121747 73, 178 (1998).
13. J. Dong, O. F. Sankey, and C. W. Myles, Phys. Rev. Lett. 10.1103/PhysRevLett.86.2361 86, 2361 (2001).
14. E. N. Nenghabi and C. W. Myles, Phys. Rev. B 10.1103/PhysRevB.77.205203 77, 205203 (2008).
15. J. D. Bryan, N. P. Blake, H. Metiu, G. D. Stucky, B. B. Iversen, R. D. Poulsen, and A. Bentien, J. Appl. Phys. 10.1063/1.1519334 92, 7281 (2002).
16. D. Vanderbilt, Phys. Rev. B 10.1103/PhysRevB.41.7892 41, 7892 (1990).
17. G. Kresse and J. Hafner, J. Phys.: Condens. Matter 10.1088/0953-8984/6/ 40/015 6, 8245 (1994)
18. G. Kresse and J. Hafner, Phys. Rev. B 10.1103/PhysRevB.48.13115 48, 13115 (1993).
19. Y. Wang and J. P. Perdew, Phys. Rev. B 10.1103/PhysRevB.44.13298 44, 13298 (1991).
20. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976). 10.1103/PhysRevB.13.5188
21. F. Birch, J. Geophys. Res. 10.1029/JZ057i002p00227 57, 227 (1952).
22. The Birch Murnaghan equation for the energy E as a function of volume E (V) = E0 + 9 8 K V0 [(V0 V) 2/3 -1] 2 {1+ [4- K′ 2] [1- (V0 V) 2/3]}, where E and E0 are the energy and minimum energy, V and V0 is the volume and volume at the minimum energy, K and K' are the bulk modulus and its pressure derivative.
23. G. K. H. Madsen and G. Santi, Phys. Rev. B 10.1103/PhysRevB.72.220301 72, 220301 (R) 2005.
24. M. Christensen, N. Lock, J. Overgaard, and B. B. Iversen, J. Am. Chem. Soc. 10.1021/ja063695y 128, 15657 (2006).
25. J. Dong, O. F. Sankey, and G. Kern, Phys. Rev. B 10.1103/PhysRevB.60.950 60, 950 (1999).
26. N. W. Ashcroft and N. D. Mermin, Solid State Physics (Holt, Reinhart, and Winston, New York, 1976), p. 500.
27. J. Dong and O. F. Sankey, J. Phys.: Condens. Matter 10.1088/0953-8984/11/ 32/305 11, 6129 (1999).
28. D. Kahn and J. P. Lu, Phys. Rev. B 10.1103/PhysRevB.56.13898 56, 13898 (1997).
29. F. Brunet, P. Melinon, A. San Miguel, P. Keghelian, A. Perez, A. M. Flank, E. Reny, C. Cros, and M. Pouchard, Phys. Rev. B 10.1103/PhysRevB.61.16550 61, 16550 (2000).
30. R. Lortz, R. Viennois, A. Petrovic, Y. Wang, P. Toulemonde, C. Meingast, M. M. Koza, H. Mutka, A. Bossak, and A. S. Miguel, Phys. Rev. B 10.1103/PhysRevB.77.224507 77, 224507 (2008).
31. E. Reny, A. San-Miguel, Y. Guyot, B. Masenelli, P. Melinon, L. Saviot, S. Yamanaka, B. Champagnon, C. Cros, M. Pouchard, M. Borowski, and A. J. Dianoux, Phys. Rev. B 10.1103/PhysRevB.66.014532 66, 014532 (2002).
32. H. Libotte, J. P. Gaspard, A. S. Miguel, and P. Melinon, Europhys. Lett. 10.1209/epl/i2003-00623-5 64, 757 (2003).
33. A. Bentien, E. Nishibori, S. Paschen, and B. B. Iversen, Phys. Rev. B 10.1103/PhysRevB.71.144107 71, 144107 (2005).
34. C. Gatti, L. Bertini, N. P. Blake, and B. B. Iverson, Chem.-Eur. J. 10.1002/chem.200304837 9, 4556 (2003).
35. G. S. Nolas and C. A. Kendziora, Phys. Rev. B 10.1103/PhysRevB.62.7157 62, 7157 (2000).
36. A. Bentien, S. Johnsen, and Bo B. Iversen, Phys. Rev. B 10.1103/PhysRevB.73.094301 73, 094301 (2006).
37. L. Qiu, I. P. Swainson, G. S. Nolas, and M. A. White, Phys. Rev. B 10.1103/PhysRevB.70.035208 70, 035208 (2004).
38. 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 10.1103/PhysRevB.64.024303 64, 024303 (2001).
39. I. Fujita, K. Kishimoto, M. Sato, H. Anno, and T. Koyanagi, J. Appl. Phys. 10.1063/1.2194187 99, 093707 (2006).