Investigation of an O vacancy and F center in the cubic and tetragonal lattices of PbTiO3 crystals was done by means of quantum-chemical simulations. Displacements of defect-surrounding atoms, electronic and optical properties, lattice relaxation energies and some new effects due to the defects presence were reported and analyzed. A comparison with similar studies was made and conclusions were drawn on the basis of the obtained results.

A Quantum-Chemical Study of Oxygen-Vacancy Defects in PbTiO3 Crystals. A.Stashans, S.Serrano, P.Medina: Physica B, 2006, 381[1-2], 82-9