Ab initio studies on the vibrational and thermal properties

Physical Review B - Condensed Matter and Materials Physics

Volumn 61, Issue 21, 2000, Pages 14531-14536

  Li, Zhiqiang ^a   Tse, John S ^a  

^a NATIONAL RESEARCH COUNCIL CANADA   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001458712     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.61.14531     Document Type: Article

References (36)

1. W. E. Pickett, Comput. Phys. Rep. 9, 115 (1989).
2. E. G. Moroni, G. Grimvall, and T. Jarlborg, Phys. Rev. Lett. 76, 2758 (1996).
3. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985).
4. A. A. Maradudin, E. W. Montroll, E. H. Weiss, and I. P. Iaptova, Theory of Lattice Dynamics in the Harmonic Approximation, 2nd ed. (Academic, New York, 1971).
5. C. H. Xu, C. Z. Wang, C. T. Chan, and K. M. Ho, Phys. Rev. B 43, 5024 (1991).
6. J. D. Althoff, D. Morgan, D. de Fontaine, M. Asta, S. M. Foiles, and D. D. Johnson, Phys. Rev. B 56, R5705 (1997).
7. P. Pavone, K. Karch, O. Schütt, W. Windl, D. Strauch, P. Giannozzi, and S. Baroni, Phys. Rev. B 48, 3156 (1993).
8. Phys. Rev. BP. Pavone, S. Baroni, and S. de Gironcoli, 57, 10 421 (1998).
9. S. Wei, C. Li, and M. Y. Chou, Phys. Rev. B 50, 14 587 (1994).
10. G. M. Rignanese, J. P. Michenaud, and X. Gonze, Phys. Rev. B 53, 4488 (1996).
11. A. A. Quong and A. Y. Liu, Phys. Rev. B 56, 7767 (1997).
12. A. van de Walle, G. Ceder, and U. V. Waghmare, Phys. Rev. Lett. 80, 4911 (1998).
13. J. Xie, S. de Gironcoli, S. Baroni, and M. Scheffler, Phys. Rev. B 59, 965 (1999).
14. G. Kern, G. Kresse, and J. Hafner, Phys. Rev. B 59, 8551 (1999).
15. S. Baroni, P. Giannozzi, and A. Testa, Phys. Rev. Lett. 58, 1861 (1987).
16. X. Gonze, Phys. Rev. B 55, 10 337 (1996).
17. Phys. Rev. BX. Gonze and Ch. Lee, 55, 10 355 (1996).
18. K. Parlinski, Z. Q. Li, and Y. Kawazoe, Phys. Rev. Lett. 78, 4063 (1997).
19. K. ParlinskiZ. Q. LiY. KawazoePhys. Rev. B 61, 272 (2000).
20. K. Kunc and R. M. Martin, Phys. Rev. Lett. 48, 406 (1982).
21. W. Frank, C. Elsasser, and M. Fahnle, Phys. Rev. Lett. 74, 1791 (1995).
22. G. Kresse, J. Furthmüller, and J. Hafner, Europhys. Lett. 32, 729 (1995).
23. A. Eichler, K. P. Bohnen, W. Reichardt, and J. Hafner, Phys. Rev. B 57, 324 (1998).
24. M. Slüiter, W. Weinert, and Y. Kawazoe, Phys. Rev. B 59, 4100 (1999).
25. D. C. Wallace, Thermodynamics of Crystals (Dover, New York, 1972).
26. There are many calculations on the phonon dispersions of fcc Al. See, for example, the recent one of S. Gironcoli, Phys. Rev. B 51, 6773 (1995) and Ref. 10.
27. W. Müller, E. Bubeck, and V. Gerald, Aluminium-Lithium Alloys III (Institute of Metals, London, 1986), p. 435.
28. G. Kresse and J. Furthmüller, Comput. Mater. Sci. 6, 15 (1996).
29. G. KresseJ. FurthmüllerPhys. Rev. B 54, 11 169 (1996).
30. G. Kresse and J. Hafner, J. Phys.: Condens. Matter 6, 8245 (1994).
31. H. Monkhorst and J. Pack, Phys. Rev. B 13, 5188 (1976).
32. J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981).
33. X. Q. Guo, R. Podloucky, J. H. Xu, and A. J. Freeman, Phys. Rev. B 41, 12 432 (1990).
34. X. Q. Guo, R. Podloucky, and A. J. Freeman, J. Mater. Res. 6, 324 (1991).
35. M. J. Mehl, Phys. Rev. B 47, 2948 (1993).
36. C. Stassis, F. X. Kayser, C. K. Loong, and D. Arch, Phys. Rev. B 24, 3048 (1981).