First-principles study of the thermal expansion of (formula presented)

Physical Review B - Condensed Matter and Materials Physics

Volumn 65, Issue 24, 2002, Pages 1-8

  Lazzeri, Michele ^a,b   de Gironcoli, Stefano ^b  

^a PRINCETON UNIVERSITY   (United States)

^b INFM   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 85038289545     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.65.245402     Document Type: Article

References (33)

1. A. Mikkelsen, J. Jiruse, and D.L. Adams, Phys. Rev. B 60, 7796 (1999);
2. Phys. Rev. BB.W. Busch and T. Gustafsson, 61, 16 097 (2000).
3. N. Marzari, D. Vanderbilt, A. De Vita, and M.C. Payne, Phys. Rev. Lett. 82, 3296 (1999).
4. Ismail, E.W. Plummer, M. Lazzeri, and S. de Gironcoli, Phys. Rev. B 63, 233401 (2001).
5. C.S. Jayanthi, E. Tosatti, and L. Pietronero, Phys. Rev. B 31, 3456 (1985).
6. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964);
7. Phys. Rev.W. Kohn and L.J. Sham, 140, A1133 (1965).
8. S. Narasimhan and M. Scheffler, Z. Phys. Chem. (Munich) 202, 253 (1997);
9. J.H. Cho and M. Scheffler, Phys. Rev. Lett. 78, 1299 (1997).
10. M. Lazzeri and S. de Gironcoli, Phys. Rev. Lett. 81, 2096 (1998).
11. J.J. Xie, S. de Gironcoli, S. Baroni, and M. Scheffler, Phys. Rev. B 59, 970 (1999).
12. A. Kara, P. Staikov, A.N. Al-Rawi, and T.S. Rahman, Phys. Rev. B 55, 13 440 (1997).
13. U. Hansen, P. Vogl, and V. Fiorentini, Phys. Rev. B 60, 5055 (1999).
14. A.N. Al-Rawi, A. Kara, P. Staikov, C. Ghosh, and T.S. Rahman, Phys. Rev. Lett. 86, 2074 (2001).
15. S. Baroni, P. Giannozzi, and A. Testa, Phys. Rev. Lett. 58, 1861 (1987);
16. S. Baroni, S. de Gironcoli, A. Dal Corso, and P. Giannozzi, Rev. Mod. Phys. 73, 515 (2001).
17. X. Gonze and J.P. Vigneron, Phys. Rev. B 39, 13 120 (1989).
18. S. de Gironcoli, Phys. Rev. B 51, 6773 (1995).
19. A. Debernardi and S. Baroni, Solid State Commun. 91, 813 (1994).
20. A. Dal Corso and F. Mauri, Phys. Rev. B 50, 5756 (1994).
21. M. Methfessel and A.T. Paxton, Phys. Rev. B 40, 3616 (1989).
22. S. Baroni, A. Dal Corso, S. de Gironcoli, and P. Giannozzi, http://www.pwscf.org
23. D.M. Ceperley and B.J. Alder, Phys. Rev. Lett. 45, 566 (1980);
24. as parametrized by J.P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981).
25. L. Kleiman and D.M. Bylander, Phys. Rev. Lett. 48, 1425 (1982).
26. S.G. Louie, S. Froyen, and M.L. Cohen, Phys. Rev. B 26, 1738 (1982).
27. M. Lazzeri and S. de Gironcoli, Surf. Sci. 402-404, 715 (1998).
28. M. Lazzeri and S. de Gironcoli, Surf. Sci. 454-456, 442 (2000).
29. Ph. Hofmann, K. Pohl, R. Stumpf, and E.W. Plummer, Phys. Rev. B 53, 13 715 (1996).
30. J.H. Cho, K.S. Kim, S.H. Lee, M.H. Kang, and Z. Zhang, Phys. Rev. B 61, 9975 (2000).
31. S. Narasimhan, Phys. Rev. B 64, 125409 (2001).
32. M.W. Finnis and V. Heine, J. Phys. F: Met. Phys. 4, L37 (1974).
33. M. Lazzeri, Ph. D. thesis, SISSA-ISAS, 1999. Available at http://www.sissa.it/cm/PHD.html