Quasiharmonic approach to a second-order phase transition

Physical Review B - Condensed Matter and Materials Physics

Volumn 70, Issue 10, 2004, Pages

  Lazewski J ^a   Jochym, P T ^a   Piekarz, P ^a   Parlinski, K ^a  

^a INSTITUTE OF NUCLEAR PHYSICS   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

CALCIUM CHLORIDE; TITANIUM DIOXIDE;

AB INITIO CALCULATION; ARTICLE; CALCULATION; CRYSTAL STRUCTURE; ENERGY; GEOMETRY; MATHEMATICAL ANALYSIS; PHASE TRANSITION; PHONON; TEMPERATURE; THERMODYNAMICS;

EID: 19744381395     PISSN: 01631829     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevB.70.104109     Document Type: Article

References (43)

1. Z. Łodziana, K. Parlinski, and J. Hafner, Phys. Rev. B 63, 134106 (2001).
2. P. T. Jochym and K. Parlinski, Phys. Rev. B 65, 024106 (2002).
3. K. Parlinski and M. Parlinska-Wojtan, Phys. Rev. B 66, 064307 (2002).
4. J. Łaiewski, H. Neumann, K. Parlinski, G. Lippold, and B. J. Stanbery, Phys. Rev. B 68, 144108 (2003).
5. A. A. Quong and A. Y. Liu, Phys. Rev. B 56, 7767 (1997); J. Xie, S. Gironcoli, S. Baroni, and M. Scheffler, ibid. 59, 965 (1999).
6. A. A. Quong and A. Y. Liu, Phys. Rev. B 56, 7767 (1997); J. Xie, S. Gironcoli, S. Baroni, and M. Scheffler, ibid. 59, 965 (1999).
7. S. Narasimhan and S. de Gironcoli, Phys. Rev. B 65, 064302 (2002).
8. S. Biernacki and M. Scheffler, Phys. Rev. Lett. 63, 290 (1989).
9. B. B. Karki, M. C. Warren, L. Stixtrude, G. J. Ackland, and J. Crain, Phys. Rev. B 55, 3465 (1997).
10. B. B. Karki, R. M. Wentzcovich, S. de Gironcoli, and S. Baroni, Phys. Rev. B 61, 8793 (2000).
11. Z. Li and J. S. Tse, Phys. Rev. B 61, 14531 (2000).
12. P. Piekarz, P. T. Jochym, K. Parlinski, and J. Łaiewski, J. Chem. Phys. 117, 3340 (2002).
13. P. Pavone, S. Baroni, and S. Gironcoli, Phys. Rev. B 57, 10421 (1998).
14. G. Kern, G. Kresse, and J. Hafner, Phys. Rev. B 59, 8551 (1999).
15. L. Vocadlo and D. Alfe, Phys. Rev. B 65, 214105 (2002).
16. K. Parlinski and Y. Kawazoe, Eur. Phys. J. B 16, 49 (2000).
17. J. Lazewski, P. Piekarz, and K. Parlinski (unpublished).
18. K. Parlinski, Y. Kawazoe, and Y. Waseda, J. Chem. Phys. 114, 2395 (2001).
19. H.-G. Unruh, D. Mühlenberg, and Ch. Hahn, Z. Phys. B: Condens. Matter 86, 133 (1992).
20. J. A. Vá, J. M. Perez-Mato, and A. Garcia, Ferroelectrics 237, 73 (2000).
21. J. A. Vá, J. M. Perez-Mato, A. Garcia, K. Schwarz, and P. Blaha, Phys. Rev. B 65, 134104 (2002).
22. K. J. Kingma, R. E. Cohen, R. J. Hemley, and H.-K. Mao, Nature (London) 374, 243 (1995); J. Haines and J. M. Leger, Phys. Rev. B 55, 11 144 (1997).
23. K. J. Kingma, R. E. Cohen, R. J. Hemley, and H.-K. Mao, Nature (London) 374, 243 (1995); J. Haines and J. M. Leger, Phys. Rev. B 55, 11 144 (1997).
24. H. Hellwig, A. F. Goncharov, E. Gregoryanz, H. Mao, and R. J. Hemley, Phys. Rev. B 67, 174110 (2003).
25. B. B. Karki, R. M. Wentzcovitch, S. de Gironcoli, and S. Baroni, Phys, Rev. B 62, 14 750 (2000).
26. K. Parlinski and Y. Kawazoe, Eur. Phys. J. B 13, 679 (2000).
27. G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993); 49, 14 251 (1994); G. Kresse and J. Furthmüller, Software VASP, IMP-UW, Vienna, Austria, 1999; 54, 11 169 (1996); Comput. Mater. Sci. 6, 15 (1996)
28. G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993); 49, 14 251 (1994); G. Kresse and J. Furthmüller, Software VASP, IMP-UW, Vienna, Austria, 1999; 54, 11 169 (1996); Comput. Mater. Sci. 6, 15 (1996)
29. G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993); 49, 14 251 (1994); G. Kresse and J. Furthmüller, Software VASP, IMP-UW, Vienna, Austria, 1999; 54, 11 169 (1996); Comput. Mater. Sci. 6, 15 (1996)
30. G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993); 49, 14 251 (1994); G. Kresse and J. Furthmüller, Software VASP, IMP-UW, Vienna, Austria, 1999; 54, 11 169 (1996); Comput. Mater. Sci. 6, 15 (1996)
31. G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993); 49, 14 251 (1994); G. Kresse and J. Furthmüller, Software VASP, IMP-UW, Vienna, Austria, 1999; 54, 11 169 (1996); Comput. Mater. Sci. 6, 15 (1996)
32. D. Vanderbilt, Phys. Rev. B 41, 7892 (1990); G. Kresse and I. Hafner, J. Phys.: Condens. Matter 6, 8245 (1994).
33. D. Vanderbilt, Phys. Rev. B 41, 7892 (1990); G. Kresse and I. Hafner, J. Phys.: Condens. Matter 6, 8245 (1994).
34. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 46, 6671 (1992).
35. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976).
36. K. Parlinski, Z. Q. Li, and Y. Kawazoe, Phys. Rev. Lett. 78, 4063 (1997).
37. K. Parlinski, software PHONON, Cracow, Poland, 2003.
38. K. Parlinski, J. Łazewski, and Y. Kawazoe, J. Phys. Chem. Solids 61, 87 (2000).
39. W. Zhong, R. D. King-Smith, and D. Vanderbilt, Phys. Rev. Lett. 72, 3618 (1994).
40. R. D. King-Smith and D. Vanderbilt, Phys. Rev. B 49, 5828 (1994).
41. E. Artacho, J. Gale, A. Garcia, J. Junquera, P. Ordejon, D. Sanchez-Portal, and J. Soler, Software SIESTA, Spain, 2001.
42. J. Lazewski, K. Parlinski, W. Szuszkiewicz, and B. Hennion, Phys. Rev. B 67, 094305 (2003).
43. Within the quasiharmonic approximation, the difference between the LDA and GGA volumes seems to increase with temperature. See Ref. 6.