Abstract
Gadolinium molybdate Gd2(MoO4)3 orthorhombic ferroelectric ferroelastic (β'-phase) is simulated by the method of interatomic potentials. The simulation is performed using the GULP 4.0.1 code (General Utility Lattice Program), which is based on the minimization of the energy of the crystal structure. Parameters of the gadolinium–oxygen interatomic interaction potentials are determined by fitting to the experimental structural data and elastic constants by a procedure available in the GULP code. Atomistic modeling using the effective atomic charges and the system of interatomic potentials made it possible to obtain reasonable estimates of structural parameters, atomic coordinates, and the most important physical, mechanical, and thermodynamic properties of these crystals. Temperature dependences of the heat capacity and vibrational entropy of the crystal are obtained. The calculated parameters of gadolinium–oxygen interaction potentials can be used to simulate more complex gadolinium-containing compounds.
Similar content being viewed by others
References
H. J. Borchardt and P. E. Bierstedt, Appl. Phys. Lett. 8, 50 (1966).
C. T. Prewitt, Solid State Commun. 8, 2037 (1970).
E. T. Keve, S. C. Abrahams, and J. L. Bernstein, J. Chem. Phys. 54, 3185 (1971).
Q. Yuan, C. Zhao, W. Luo, X. Yin, J. Xu, and S. Pan, J. Cryst. Growth 233, 717 (2001).
B. Joukoff and G. Grimouille, J. Cryst. Growth. 43, 719 (1978).
E. T. Keve, S. C. Abrahams, K. Nassau, and A. M. Glass, Solid State Commun. 8, 1517 (1970).
K. Nassau, J. W. Shiever, and E. T. Keve, J. Solid State Chem. 3, 411 (1971).
W. Jeitschko, Naturwissenschaften 27, 544 (1970).
W. Jeitschko, Acta Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem. 28, 60 (1972).
G. Lucazeau and D. Machon, J. Raman Spectrosc. 37, 189 (2006).
G. Lucazeau, P. Bouvier, A. Pasturel, O. Le Bacq, and T. Pagnier, Acta Phys. Pol., A 116, 25 (2009).
V. A. Morozov, M. V. Raskina, B. I. Lazoryak, K.W.Meert, K. Korthout, P. F. Smet, D. Poelman, N. Gauquelin, J. Verbeeck, A. M. Abakumov, and J. Hadermann, Chem. Mater. 26, 7124 (2014).
J. M. Perez-Mato, D. Orobengoa, and M. I. Aroyo, Acta Crystallogr., Sect. A: Found. Crystallogr. 66, 558 (2010).
V. Dvorak, Phys. Status Solidi B 45, 147 (1971).
K. M. Cheung and F. G. Ullman, Phys. Rev. B: Solid State 10, 4760 (1974).
D. Jaque, Z. D. Luo, and J. G. Sole, Appl. Phys. B: Lasers Opt. 72, 811 (2001).
J. Tang, Y. Chen, Y. Lin, X. Gong, J. Huang, Z. Luo, and Y. Huang, Opt. Express 19, 13185 (2011).
J. Tang, Y. Chen, Y. Lin, and Y. Huang, J. Lumin. 138, 15 (2013).
L. L. Yang, J. F. Tang, J. H. Huang, X. H. Gong, Y. J. Chen, Y. F. Lin, Z. D. Luo, and Y. D. Huang, Opt. Mater. 35, 2188 (2013).
S. Z. Shmurak, A. P. Kiselev, D. M. Kurmasheva, B. S. Red’kin, and V. V. Sinitsyn, J. Exp. Theor. Phys. 110 (5), 759 (2010).
V. V. Sinitsyn, B. S. Redkin, A. P. Kiselev, S. Z. Shmurak, N. N. Kolesnikov, V. V. Kveder, and E. G. Ponyatovsky, Solid State Sci. 46, 80 (2015).
Y. X. Pan and Q. Y. Zhang, Mater. Sci. Eng., B 138, 90 (2007).
D. P. Dutta and A. K. Tyagi, Solid State Phenom. 155, 113 (2009).
Y. Wang, T. Honma, Y. Doi, Y. Hinatsu, and T. Komatsu, J. Ceram. Soc. Jpn. 121, 230 (2013).
L. Bufaiçal, G. Barros, L. Holanda, and I. Guedes, J. Magn. Magn. Mater. 378, 50 (2015).
D. Jaque, J. Findensein, E. Montoya, J. Capmany, A. A. Kaminskii, H. J. Eichler, and J. G. Sole, J. Phys.: Condens. Matter 12, 9699 (2000).
M. Li, S. Sun, L. Zhang, Y. Huang, F. Yuan, and Z. Lin, Opt. Commun. 355, 89 (2015).
Acoustic Crystals: A Handbook, Ed. by M. P. Shaskol’skaya (Nauka, Moscow, 1982) [in Russian].
D. N. Nikogosyan, Nonlinear Optical Crystals: A Complete Survey (Springer-Verlag, New York, 2005).
V. S. Urusov and V. B. Dudnikova, Geochem. Int. 49 (10), 1035 (2011).
J. D. Gale, Z. Kristallogr. 220, 552 (2005).
B. G. Dick and A. W. Overhauser, Phys. Rev. 112, 90 (1958).
K. Leinenweber and A. Navrotsky, Phys. Chem. Miner. 15, 588 (1988).
C. I. Sainz-Diaz, A. Hernandez-Laguna, and M. T. Dove, Phys. Chem. Miner. 28, 130 (2001).
V. L. Vinograd, D. Bosbach, B. Winkler, and J. D. Gale, Phys. Chem. Chem. Phys. 10, 3509 (2008).
M. Busch, J. C. Toledano, and J. Torres, Opt. Commun. 10, 273 (1974).
D. J. Epstein, W. V. Herrick, and R. F. Turek, Solid State Commun. 8, 1491 (1970).
S. Mielcarek, A. Trzaskowska, B. Mroz, and T. Andrews, J. Phys.: Condens. Matter 17, 587 (2005).
B. Strukov, I. Shnaidshtein, and A. Onodera, Ferroelectrics 363, 27 (2008).
A. Fouskova, J. Phys. Soc. Jpn. 27, 1699 (1969).
R. A. Swalin, Thermodynamics of Solids (Wiley, New York, 1961).
J. Kobayashi, Y. Sato, and T. Nakamura, Phys. Status Solidi A 14, 259 (1972).
J. Sapriel and R. Vacher, J. Appl. Phys. 48, 1191 (1977).
I. A. Andreev, Izv. Ross. Gos. Pedagog. Univ. im. A. I. Gertsena 6, 27 (2006).
T. Nakamura and E. Sawaguchi, J. Phys. Soc. Jpn. 50, 2323 (1981).
J. F. Nye, Physical Properties of Crystals: Their Representation by Tensors and Matrices (Oxford University Press, Oxford, 1957; Mir, Moscow, 1967).
Author information
Authors and Affiliations
Corresponding author
Additional information
Original Russian Text © V.B. Dudnikova, E.V. Zharikov, 2017, published in Fizika Tverdogo Tela, 2017, Vol. 59, No. 5, pp. 841–846.
Rights and permissions
About this article
Cite this article
Dudnikova, V.B., Zharikov, E.V. Atomistic simulation of ferroelectric–ferroelastic gadolinium molybdate. Phys. Solid State 59, 860–865 (2017). https://doi.org/10.1134/S1063783417050109
Received:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1134/S1063783417050109