A quantum-chemical study of the SrTiO3(001) non-polar surface and its O-vacancy defects was reported. The computations were made by using a method developed for periodic systems (crystals), which was based on the Hartree-Fock theory. The atomic rearrangement due to the surface creation was obtained for pure SrTiO3 by means of the periodic large-unit-cell model and used an automated geometry optimization procedure. The same technique was used to study the electronic, structural and optical properties of the material due to the presence of the O vacancy and F centre (2 electrons in an O vacancy). The computations were carried out for both cubic and tetragonal lattices.

Oxygen-Vacancy Defects on the SrTiO3(001) Surface - a Quantum-Chemical Study. A.Stashans, F.Erazo, J.Ortiz, P.Valverde: Philosophical Magazine B, 2001, 81[12], 1977-88