Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials
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Influence of a doping ion on the processes of defect formation in simulated lithium niobate clusters

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

Tananaev Institute of Chemistry – Subdivision of the Federal Research Centre «Kola Science Centre of the Russian Academy of Sciences»

DOI: 10.26456/pcascnn/2020.12.180

Original article

Abstract: An approach developed by us to calculation of clusters in the structure of a lithium niobate crystal based not on unit cells, but on oxygen clusters, makes it possible to prevent disruption of structures at the boundaries of the cluster and to preserve the electroneutrality of the model cluster. An optimal cluster size with a minimum energy and a structure tending to the structure of a congruent lithium niobate crystal, confirming the energy optimality of a congruent crystal, are found. With the introduction of the dopant ion 3+, in all three cases of concentrations, an energy optimum is observed precisely near the congruent ratio Li / Nb. A decrease in energy is also observed after optimization of the model cluster, which is consistent with the data of spectral analysis on the formation of microclusters with local ordering of the structure inside the crystal.

Keywords: lithium niobate, modeling, clusters, vacancy models, sublattice defects, single crystals, ferroelectrics

  • Olga R. Starodub – Ph. D., Senior Researcher, Tananaev Institute of Chemistry – Subdivision of the Federal Research Centre «Kola Science Centre of the Russian Academy of Sciences»
  • Vyacheslav M. Voskresenskii – Junior Researcher, Tananaev Institute of Chemistry – Subdivision of the Federal Research Centre «Kola Science Centre of the Russian Academy of Sciences»
  • Nikolay V. Sidorov – Dr. Sc., Professor, Acting as Chief Researcher and as Head of Sector of Vibrational Spectroscopy of Materials of Electronic Engineering Laboratory, Tananaev Institute of Chemistry – Subdivision of the Federal Research Centre «Kola Science Centre of the Russian Academy of Sciences»
  • Mikhail N. Palatnikov – – Dr. Sc., Acting as Chief Researcher and as Head of Materials of Electronic Engineering Laboratory, Tananaev Institute of Chemistry – Subdivision of the Federal Research Centre «Kola Science Centre of the Russian Academy of Sciences»

Reference:

Starodub, O.R. Influence of a doping ion on the processes of defect formation in simulated lithium niobate clusters / O.R. Starodub, V.M. Voskresenskii, N.V. Sidorov, M.N. Palatnikov // Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials. – Tver: TSU, 2020. — I. 12. — P. 180-189. DOI: 10.26456/pcascnn/2020.12.180. (In Russian).

Full article (in Russian): download PDF file

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