Abstract
The processes occurring upon the formation of energetically equilibrium oxygen-octahedral clusters in the ferroelectric phase of a stoichiometric lithium niobate (LiNbO3) crystal have been investigated by the computer modeling method within the semiclassical atomistic model. An energetically favorable cluster size (at which a structure similar to that of a congruent crystal is organized) is shown to exist. A stoichiometric cluster cannot exist because of the electroneutrality loss. The most energetically favorable cluster is that with a Li/Nb ratio of about 0.945, a value close to the lithium-to-niobium ratio for a congruent crystal.
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Original Russian Text © V.M. Voskresenskii, O.R. Starodub, N.V. Sidorov, M.N. Palatnikov, 2017, published in Kristallografiya, 2017, Vol. 62, No. 2, pp. 213–217.
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Voskresenskii, V.M., Starodub, O.R., Sidorov, N.V. et al. Investigation of the cluster formation in lithium niobate crystals by computer modeling method. Crystallogr. Rep. 62, 205–209 (2017). https://doi.org/10.1134/S1063774517020316
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DOI: https://doi.org/10.1134/S1063774517020316