Stoichiometry and doping effects on cation ordering in LiNbO3 crystals

The cation disorder in stoichiometric and congruent lithium niobate crystals and also in congruent crystals doped with Y3+ or Gd3+ has been studied by X-ray diffraction and Raman scattering spectroscopy using vacancy models. The results indicate that the structural disordering induced by doping with Y3+, revealed by both X-ray diffraction and Raman spectroscopy, can be understood in terms of the mechanism of yttrium incorporation into the cation sublattice of the crystal. Yttrium substitution for Nb5+ on its normal lattice site causes Nb5+ to occupy vacant octahedra, thereby increasing the cation and vacancy disorder along the polar axis and distorting the octahedra because the ionic radius of Y3+ exceeds that of Nb5+.