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Strain of interatomic bonds and multiple-well potential in crystals with perovskite structure

  • Real Structure of Crystals
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Abstract

A method for determining the strain characteristics of interatomic bonds in crystals of ABX 3 compounds with perovskite structure is developed. The bond strain energy ΔU s is estimated. This energy is responsible for the formation of ordered lattice distortions related to the rotation of octahedra and/or the cooperative displacement of cations. It is shown that ΔU s correlates with the characteristics of ordered distortions and the temperature of the phase transition of compounds to the cubic structure. It is ascertained that the interatomicinteraction potential in crystals with strained bonds is a local multiple-well potential, the form of which depends on the nature of interacting atoms. It is shown that the occurrence of the ferroelectric state in the noted crystals may be due to the presence of bond strains and the anisotropy of the covalent component of the cation-anion interaction.

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Authors and Affiliations

  1. Institute of Solid-State and Semiconductor Physics, Belarussian Academy of Sciences, ul. Brovki 17, Minsk, 220072, Belarus

    N. M. Olekhnovich

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  1. N. M. Olekhnovich
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Translated from Kristallografiya, Vol. 50, No. 3, 2005, pp. 481–486.

Original Russian Text Copyright © 2005 by Olekhnovich.

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Olekhnovich, N.M. Strain of interatomic bonds and multiple-well potential in crystals with perovskite structure. Crystallogr. Rep. 50, 435–440 (2005). https://doi.org/10.1134/1.1927605

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  • DOI: https://doi.org/10.1134/1.1927605

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