General rule for displacive phase transitions in perovskite compounds revisited by first principles calculations

Physical Review Letters

Volumn 94, Issue 3, 2005, Pages

  Tohei, T ^a   Kuwabara, A ^a   Yamamoto, T ^a   Oba, F ^a   Tanaka, I ^a  

^a KYOTO UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

BRILLOUIN ZONE BOUNDARY; PHONON FREQUENCIES; ZONE BOUNDARY TRANSITION (ZBT); ZONE-CENTER PHONONS;

BRILLOUIN SCATTERING; COMPOSITION; CONDENSATION; FERROELECTRIC MATERIALS; NEUTRON DIFFRACTION; PHASE TRANSITIONS; PHONONS; POLYNOMIALS; PROBABILITY DENSITY FUNCTION; RAMAN SPECTROSCOPY;

PEROVSKITE;

EID: 18044364815     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.94.035502     Document Type: Article

References (20)

1. K. A. Müller, W. Berlinger, and F. Waldner, Phys. Rev. Lett. 21, 814 (1968).
2. V. Plakhty and W. Cochran, Phys. Status Solidi 29, K81 (1968).
3. J. D. Axe, G. Shirane, and K. A. Müller, Phys. Rev. 183, 820 (1969).
4. J. F. Scott, Phys. Rev. 183, 823 (1969).
5. P. A. Fleury, J. F. Scott, and J. M. Worlock, Phys. Rev. Lett. 21, 16 (1968).
6. C. J. Howard, B. J. Kennedy, and B. C. Chakoumakos, J. Phys. Condens. Matter 12, 349 (2000).
7. P. Bouvier and J. Kreisel, J. Phys. Condens. Matter 14, 3981 (2002).
8. G. A. Samara, T. Sakudo, and K. Yoshimitsu, Phys. Rev. Lett. 35, 1767 (1975).
9. S. Baroni, S. de Gironcoli, A. D. Corso, and P. Giannozzi, Rev. Mod. Phys. 73, 515 (2001).
10. N. Sai and D. Vanderbilt, Phys. Rev. B 62, 13 942 (2000).
11. K. Parlinski, Z. Q. Li, and Y. Kawazoe, Phys. Rev. Lett. 78, 4063 (1997).
12. P. E. Blöchl, Phys. Rev. B 50, 17 953 (1994).
13. G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11 169 (1996).
14. J. P. Perdew and Y. Wang, Phys. Rev. B 33, 8800 (1986).
15. H. D. Megaw and C. N. W. Darlington, Acta Crystallogr. Sect. A 31, 161 (1975).
16. J. Coutures and J. P. Coutures, J. Solid State Chem. 52, 95 (1984).
17. Y. Okano, T. Ikeya, K. Hoshikawa, and T. Fukuda, J. Cryst. Growth 131, 616 (1993).
18. J. M. Phillips, J. Appl. Phys. 79, 1829 (1996).
19. R. D. Shannon, Acta Crystallogr. Sect. A 32, 751 (1976).
20. The 12-coordinated radii for Gd, Dy, Er are not reported in Ref. [19]. Therefore, we have estimated the radii for them by inflating the 8-coordinated radii by 0.161 Å, i.e., the difference between 12- and 8-coordinated radii for Sm in Ref. [19].