Mathematical simulation of cluster formation in lithium niobate crystals with introduction of the impurity ion
O.R. Starodub, V.M. Voskresenskij, N.V. Sidorov, M.N. Palatnikov
I.V. Tananaev Institute of Chemistry – Subdivision of the Federal Research Centre «Kola Science Centre of the Russian Academy of Sciences»
Abstract: Processes of clustering in a lithium niobate crystal (LiNbO3) were studied. It is shown that the cluster with the ratio Li / Nb ≈ 0,945, which is close to the ratio of lithium to niobium in a congruent crystal, is the most energy-efficient cluster. It was found that because of the loss of electroneutrality, a cluster of stoichiometric composition can not exist. It is established that there is an optimal relationship between the energy of the cluster, its size and the Li / Nb ratio.
Keywords: lithium niobate, modeling, clusters, vacancy models, sublattice defects, single crystals, ferroelectrics.
Starodub, O.R. Mathematical simulation of cluster formation in lithium niobate crystals with introduction of the impurity ion / O.R. Starodub, V.M. Voskresenskij, N.V. Sidorov et al. // Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials: Interuniversity collection of proceedings / Ed. by V.M. Samsonov, N.Yu. Sdobnyakov. – Tver: TSU, 2018. – I. 10. – P. 609-617.
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