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Possibilities of a Simplified Approach to Studying the Features of Structural Phase Transitions in H-Bonded Ferroelectrics with the use of Ab Initio Calculations

  • THEORETICAL INORGANIC CHEMISTRY
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Abstract

Using the К(Н/D)2РО4 ferroelectrics as an example, a simplified quantum-chemical approach to the description of the structural phase transition driven by an increase in the number of H/D-bonds in model clusters has been proposed and substantiated. In this case, the simplified description takes into account only pseudospin configurations obeying the ice rule in the phase transition statistics. Calculations of various model systems have been used to test the efficiency of using an economical method for determining the Ising and Slater constants. The key results have been obtained within the framework of the standard Bethe approximation for trimeric clusters of two types (linear and corner), which differ significantly in symmetry from the lattice in various simulations of terminal H-bonds. There have been analyzed the advantages and disadvantages of the proposed approach for describing the transition thermodynamics and for the possibility of trial modeling of the structure of inhomogeneities associated with domain walls and their boundaries.

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Funding

This work was supported by the Russian Foundation for Basic Research (project no. 19-03-00443) and was partially performed within the framework of the State assignment of the IGIC RAS (no. 44.2).

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Authors and Affiliations

  1. Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, 119991, Moscow, Russia

    S. P. Dolin, T. Yu. Mikhaylova & N. N. Breslavskaya

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  1. S. P. Dolin
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  2. T. Yu. Mikhaylova
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  3. N. N. Breslavskaya
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Correspondence to S. P. Dolin.

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Translated by G. Kirakosyan

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Dolin, S.P., Mikhaylova, T.Y. & Breslavskaya, N.N. Possibilities of a Simplified Approach to Studying the Features of Structural Phase Transitions in H-Bonded Ferroelectrics with the use of Ab Initio Calculations. Russ. J. Inorg. Chem. 66, 707–713 (2021). https://doi.org/10.1134/S0036023621050041

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