Physics of the Solid State

, Volume 59, Issue 5, pp 860–865 | Cite as

Atomistic simulation of ferroelectric–ferroelastic gadolinium molybdate

  • V. B. DudnikovaEmail author
  • E. V. Zharikov


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.


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© Pleiades Publishing, Ltd. 2017

Authors and Affiliations

  1. 1.Moscow State UniversityMoscowRussia
  2. 2.Prokhorov General Physics InstituteRussian Academy of SciencesMoscowRussia

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