Using the DFT-HF hybrid LCAO approach as implemented in the CRYSTAL

computer code, large super-cell comparative calculations were made of neutral O

vacancies (F centers) in the bulk and on the (001) surface of three cubic perovskite

crystals (SrTiO3, PbTiO3, PbZrO3). The local lattice relaxation, charge

redistribution and positions of defect energy levels within the band-gap were

compared. It was shown that the difference in the chemical composition of host

materials led to quite different defect properties.

A Comparative Ab Initio Study of Bulk and Surface Oxygen Vacancies in Pbtio3,

PbZrO3 and SrTiO3 Perovskites. Y.F.Zhukovskii, E.A.Kotomin, S.Piskunov,

D.E.Ellis: Solid State Communications, 2009, 149[33-34], 1359-62