Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials
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Simulation of structure of LiNbO3 crystals grown with using of B2O3 flux

R.A. Titov, V.M. Voskresenskiy, N.V. Sidorov, N.A. Teplyakova, 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/2020.12.206

Short communication

Abstract: It is shown that the B3+ element  is able to incorporate into the facets of oxygen tetrahedra of LiNbO3 crystal structure ( [BO3]3- group) in a trace amounts (≈10-4  wt. %). In this case, boron noticeably distorts the anion sublattice of the crystal, changing the lengths of the <O – O> bonds, increasing the ordering of structural units of the cation sublattice. At the same time, boron changes the polarizability of the oxygen-octahedral MeO6 clusters (Me – Li, Nb) which determines the ferroelectric and nonlinear optical properties of the crystal.

Keywords: single crystal, lithium niobate, boron oxide, infrared absorption, Raman spectroscopy, computer simulation

  • Roman A. Titov – postgraduate student, Tananaev Institute of Chemistry  Subdivision of the Federal Research Centre «Kola Science Centre of the Russian Academy of Sciences»
  • Vyacheslav M. Voskresenskiy – Senior Engineer 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»
  • Nikolay V. Sidorov – Dr. Sc., Professor, 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»
  • Natalya A. Teplyakova – Ph. D., Senior Researcher 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., 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:

Titov, R.A. Simulation of structure of LiNbO3 crystals grown with using of B2O3 flux / R.A. Titov, V.M. Voskresenskiy, N.V. Sidorov, N.A. Teplyakova, M.N. Palatnikov // Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials. – Tver: TSU, 2020. — I. 12. — P. 206-212. DOI: 10.26456/pcascnn/2020.12.206. (In Russian).

Full article (in Russian): download PDF file

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