RESEARCH OF CLUSTER FORMATION IN CRYSTALS OF LITHIUM NIOBATE BY COMPUTER MODELING METHOD

V.M. Voskresensky, O.R. Starodub, N.V. Sidorov, M.N. Palatnikov

DOI: 10.26456/pcascnn/2015.7.165

Original article

Abstract: A study of the processes occurring during the formation of the energy equilibrium oxygen octahedral clusters of lithium niobate crystal is carried out. It is shown that there is energetically favorable size of a cluster, and due to the loss of electrical neutrality cluster of stoichiometric composition cannot exist. The most favorable energy corresponds to the cluster with a ratio of Li /Nb ≈ 0,945 , which is close to the ratio of lithium to niobium in congruent crystal.

Keywords: lithium niobate, cluster, simulation

• V.M. Voskresensky
• O.R. Starodub
• N.V. Sidorov
• M.N. Palatnikov

Reference:

Voskresensky V.M., Starodub O.R., Sidorov N.V., Palatnikov M.N. Issledovanie energeticheski ravnovesnykh klasterov v kristallakh niobata litiya metodom kompyuternogo modelirovaniya [RESEARCH OF CLUSTER FORMATION IN CRYSTALS OF LITHIUM NIOBATE BY COMPUTER MODELING METHOD], Fiziko-khimicheskie aspekty izucheniya klasterov, nanostruktur i nanomaterialov [Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials], 2015, issue 7, pp. 165-173. DOI: 10.26456/pcascnn/2015.7.165. ⎘

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