Abstract
The crystal lattice vibration frequencies, densities of phonon states, elastic moduli, and high-frequency permittivities have been calculated in terms of the density functional theory method for two polymorphs γ-BiB3O6 and δ-BiB3O6. Based on the calculated densities of phonon states, the temperature dependences of the free energies of two considered bismuth triborate modifications have been constructed, and the temperature of the phase transition between these modifications has been determined (1100 K). The structure of a possible nonpolar praphase of δ-BiB3O6 has been proposed. The polarization of δ-BiB3O6 has been estimated as 131 μC/cm2.
Similar content being viewed by others
References
J. Liebertz, Z. Kristallogr. 158, 319 (1982).
R. H. Cong, J. L. Zhu, Y. X. Wang, T. Yang, F. H. Liao, C. Q. Jin, and J. H. Lin, Cryst. Eng. Commun. 11, 1971 (2009).
R. H. Cong, T. Yang, J. Sun, Y. X. Wang, and J. H. Lin, Inorg. Chem. 52, 7460 (2013).
J. Yang and M. J. Dolg, Phys. Chem. B 110, 19 254 (2006).
Z. S. Lin, Z. Z. Wang, C. T. Chen, and M. H. Lee, J. Appl. Phys. 90, 5585 (2001).
M. Maczka, L. Macalik, and A. J. Majchrowski, Alloys Compd. 575, 86 (2013).
E. G. Maksimov, V. I. Zinenko, and N. G. Zamkova, Phys.—Usp. 47(11), 1075 (2004).
J. S. Knyrim, P. Becker, D. Johrendt, and H. Huppertz, Angew. Chem., Int. Ed. 45, 8239 (2006).
L. Li, G. Li, Y. Wang, F. Liao, and J. Lin, Inorg. Chem. 44, 8243 (2005).
H. T. Stokes and D. M. Hatch, J. Appl. Crystallogr. 38, 237 (2005).
A. V. Cherepakhin, A. I. Zaitsev, A. S. Aleksandrovsky, and A. V. Zamkov, Opt. Mater. 34, 790 (2012).
S. V. Mel’nikova and L. I. Isaenko, Phys. Solid State 54(10), 1966 (2012).
H. Kuzmany, Solid-State Spectroscopy: An Introduction (Springer-Verlag, Berlin, 1998).
A. A. Maradudin, E. W. Montroll, and G. H. Weiss, Theory of Lattice Dynamics in the Harmonic Approximation (Academic, New York, 1963).
Author information
Authors and Affiliations
Corresponding author
Additional information
Original Russian Text © M.S. Pavlovskii, A.S. Shinkorenko, V.I. Zinenko, 2015, published in Fizika Tverdogo Tela, 2015, Vol. 57, No. 4, pp. 661–667.
Rights and permissions
About this article
Cite this article
Pavlovskii, M.S., Shinkorenko, A.S. & Zinenko, V.I. Calculation of lattice dynamics, elastic and dielectric properties of γ-BiB3O6 and δ-BiB3O6 . Phys. Solid State 57, 675–682 (2015). https://doi.org/10.1134/S1063783415040241
Received:
Published:
Issue Date:
DOI: https://doi.org/10.1134/S1063783415040241