SIMULATION OF STRUCTURE OF LiNbO3 CRYSTALS GROWN WITH USING OF B2O3 FLUX

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 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