Physics of the Solid State

, Volume 51, Issue 4, pp 802–809 | Cite as

Ferroelectric phase transition in orthorhombic CdTiO3: First-principles studies

Lattice Dynamics and Phase Transitions

Abstract

Parameters of the crystal structure and phonon spectra for orthorhombic cadmium titanate with space group Pbnm and its two possible ferroelectrically distorted phases (with space groups Pbn21 and Pb21m) were calculated from first principles within the density functional theory. The obtained structural parameters and frequencies of Raman- and infrared-active modes are in good agreement with available experimental data for the Pbnm phase. Expansion of the total energy in a Taylor series of two order parameters showed that the ground state of the system corresponds to the Pbn21 structure into which the Pbnm phase transforms through a second-order phase transition without intermediate phases. A substantial discrepancy between calculated and experimentally observed lattice distortions and spontaneous polarization in the polar phase was explained by quantum fluctuations, as well as by existence of twins and competing long-period structures.

PACS numbers

61.50.Ah 63.20.D- 77.84.Dy 

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References

  1. 1.
    A. I. Lebedev, Fiz. Tverd. Tela (St. Petersburg) 51(2), 341 (2009) [Phys. Solid State 51 (2), 362 (2009)].Google Scholar
  2. 2.
    G. A. Smolenskiĭ, Dokl. Akad. Nauk SSSR 70, 405 (1950).Google Scholar
  3. 3.
    P.-H. Sun, T. Nakamura, Y. J. Shan, Y. Inaguma, and M. Itoh, Ferroelectrics 217, 137 (1998).CrossRefGoogle Scholar
  4. 4.
    Y. J. Shan, H. Mori, R. Wang, W. Luan, H. Imoto, M. Itoh, and T. Nakamura, Ferroelectrics 259, 85 (2001).CrossRefGoogle Scholar
  5. 5.
    M. E. Guzhva, V. V. Lemanov, and P. A. Markovin, Fiz. Tverd. Tela (St. Petersburg) 43(11), 2058 (2001) [Phys. Solid State 43 (11), 2146 (2001)].Google Scholar
  6. 6.
    Y. J. Shan, H. Mori, H. Imoto, and M. Itoh, Ferroelectrics 270, 381 (2002).Google Scholar
  7. 7.
    Y. J. Shan, H. Mori, K. Tezuka, H. Imoto, and M. Itoh, Ferroelectrics 284, 107 (2003).CrossRefGoogle Scholar
  8. 8.
    V. I. Torgashev, Yu. I. Yuzyuk, V. B. Shirokov, V. V. Lemanov, and I. E. Spektor, Fiz. Tverd. Tela (St. Petersburg) 47(2), 324 (2005) [Phys. Solid State 47 (2), 337 (2005)].Google Scholar
  9. 9.
    B. P. Gorshunov, A. V. Pronin, I. Kutskov, A. A. Volkov, V. V. Lemanov, and V. I. Torgashev, Fiz. Tverd. Tela (St. Petersburg) 47(3), 527 (2005) [Phys. Solid State 47 (3), 547 (2005)].Google Scholar
  10. 10.
    G. Fabricius and A. López Garcìa, Phys. Rev. B: Condens. Matter 66, 233106 (2002).ADSGoogle Scholar
  11. 11.
    X. Gonze, J.-M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G.-M. Rignanese, L. Sindic, M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, Ph. Ghosez, J.-Y. Raty, and D. C. Allan, Comput. Mater. Sci. 25, 478 (2002).CrossRefGoogle Scholar
  12. 12.
    J. P. Perdew and A. Zunger, Phys. Rev. B: Condens. Matter 23, 5048 (1981).ADSGoogle Scholar
  13. 13.
    A. M. Rappe, K. M. Rabe, E. Kaxiras, and J. D. Joannopoulos, Phys. Rev. B: Condens. Matter 41, 1227 (1990).ADSGoogle Scholar
  14. 14.
    N. J. Ramer and A. M. Rappe, Phys. Rev. B: Condens. Matter 59, 12471 (1999).ADSGoogle Scholar
  15. 15.
    S. Sasaki, C. T. Prewitt, J. D. Bass, and W. A. Schulze, Acta Crystallogr., Sect. C: Cryst. Struct. Commun. 43, 1668 (1987).CrossRefGoogle Scholar
  16. 16.
    Yu. V. Kabirov, M. F. Kupriyanov, Ya. Dets, and P. Wawzala, Fiz. Tverd. Tela (St. Petersburg) 42(7), 1291 (2000) [Phys. Solid State 42 (7), 1329 (2000)].Google Scholar
  17. 17.
    N. Sai, K. M. Rabe, and D. Vanderbilt, Phys. Rev. B: Condens. Matter 66, 104108 (2002).ADSGoogle Scholar
  18. 18.
    K. A. Müller and H. Burkard, Phys. Rev. B: Condens. Matter 19, 3593 (1979).ADSGoogle Scholar
  19. 19.
    W. Zhong and D. Vanderbilt, Phys. Rev. B: Condens. Matter 53, 5047 (1996).ADSGoogle Scholar
  20. 20.
    M. Itoh, R. Wang, Y. Inaguma, T. Yamaguchi, Y.-J. Shan, and T. Nakamura, Phys. Rev. Lett. 82, 3540 (1999).CrossRefADSGoogle Scholar

Copyright information

© Pleiades Publishing, Ltd. 2009

Authors and Affiliations

  1. 1.Moscow State UniversityMoscowRussia

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