Physics of the Solid State

, Volume 51, Issue 9, pp 1875–1880 | Cite as

Ferroelectric phenomena in CdSnO3: A first-principles studies

Magnetism and Ferroelectricity

Abstract

The phonon spectrum of cubic cadmium metastannate and parameters of the crystal structure of its distorted phases were calculated from first principles within the density functional theory. It is shown that the phonon spectrum and the energy spectrum of the distorted phases in α-CdSnO3 resemble surprisingly the corresponding characteristics of CdTiO3. The ground state of α-CdSnO3 is the ferroelectric Pbn21 phase, the energy gain from the phase transition to this phase from the nonpolar phase Pbnm is ∼30 meV, and the spontaneous polarization is 0.25 C/m2. The analysis of the eigenvector of the ferroelectric mode in α-CdSnO3 and the partial densities of states indicates that the ferroelectric instability in this crystal, which does not contain transition d-element atoms, is associated with the formation of a covalent bonding between Cd and O atoms.

PACS numbers

61.50.Ah 63.20.D- 77.84.Dy 

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

References

  1. 1.
    A. J. Smith, Acta Crystallogr. 13, 749 (1960).CrossRefGoogle Scholar
  2. 2.
    I. Náray-Szabó, Naturwiss. 31, 202 (1943).CrossRefADSGoogle Scholar
  3. 3.
    R. D. Shannon, J. L. Gillson, and R. J. Bouchard, J. Phys. Chem. Solids 38, 877 (1977).CrossRefADSGoogle Scholar
  4. 4.
    I. Morgenstern-Badarau, P. Poix, and A. Michel, C. R. Acad. Sci., ser. IV 258, 3036 (1964).Google Scholar
  5. 5.
    Z. Tianshu, S. Yusheng, D. Qiang, and F. Huajun, J. Mater. Sci. Lett. 13, 1647 (1994).CrossRefGoogle Scholar
  6. 6.
    Y.-L. Liu, Y. Xing, H.-F. Yang, Z.-M. Liu, Y. Yang, C.-L. Shen, and R.-Q. Yu, Anal. Chim. Acta 527, 21 (2004).CrossRefGoogle Scholar
  7. 7.
    Landolt-Börnstein: Numerical Data and Functional Relationships in Science and Technology. New Series. Group III (Springer, Berlin, 1986), Vol. 7d1g, p. 178.Google Scholar
  8. 8.
    F. Golestani-Fard, C. A. Hogarth, and D. N. Waters, J. Mater. Sci. Lett. 2, 505 (1983).CrossRefGoogle Scholar
  9. 9.
    E. N. Myasnikov, R. I. Spinko, E. A. Shalaeva, and T. P. Myasnikova, Ferroelectrics 214, 177 (1998).CrossRefGoogle Scholar
  10. 10.
    V. N. Lebedev, R. V. Kolesova, and E. G. Fesenko, in Crystallization and Properties of Crystals (Novocherkassk Polytechnical Institute, Novocherkassk, 1977), Issue 4, p. 96 [in Russian].Google Scholar
  11. 11.
    N. V. Prutsakova and Yu. V. Kabirov, Issled. Ross. (Élektron. Zh.) 7, 2402 (2004); http://zhurnal.ape.relarn.ru/articles/2004/226.pdf.Google Scholar
  12. 12.
    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
  13. 13.
    J. P. Perdew and A. Zunger, Phys. Rev. B: Condens. Matter 23, 5048 (1981).ADSGoogle Scholar
  14. 14.
    A. M. Rappe, K. M. Rabe, E. Kaxiras, and J. D. Joannopoulos, Phys. Rev. B: Condens. Matter 41, 1227 (1990).ADSGoogle Scholar
  15. 15.
    N. J. Ramer and A. M. Rappe, Phys. Rev. B: Condens. Matter 59, 12471 (1999).ADSGoogle Scholar
  16. 16.
    A. I. Lebedev, Fiz. Tverd. Tela (St. Petersburg) 51(2), 341 (2009) [Phys. Solid State 51 (2), 362 (2009)].Google Scholar
  17. 17.
    A. I. Lebedev, Fiz. Tverd. Tela (St. Petersburg) 51(4), 757 (2009) [Phys. Solid State 51 (4), 802 (2009)].Google Scholar
  18. 18.
    H. Mizoguchi, H. W. Eng, and P. M. Woodward, Inorg. Chem. 43, 1667 (2004).CrossRefGoogle Scholar
  19. 19.
    N. Sai, K. M. Rabe, and D. Vanderbilt, Phys. Rev. B: Condens. Matter 66, 104108 (2002).Google Scholar
  20. 20.
    I. L. Botto and E. J. Baran, Z. Anorg. Allg. Chem. 465, 186 (1980).CrossRefGoogle Scholar
  21. 21.
    S. B. Zhang and S.-H. Wei, Appl. Phys. Lett. 80, 1376 (2002).CrossRefADSGoogle Scholar

Copyright information

© Pleiades Publishing, Ltd. 2009

Authors and Affiliations

  1. 1.Moscow State UniversityMoscowRussia

Personalised recommendations