Quantum-chemical study of polar SrTiO3(110) surface and oxygen-vacancy defects therein

Surfaces of strontium titanate are of immense technological importance due to their catalytic properties and a wide range of applications. Using an advanced quantum-chemical semi-empirical method developed for crystal studies we investigate the polar SrTiO3(1 1 0) surface. Oxygen vacancies and F centers (two electrons trapped at an oxygen vacancy) are included in our computations in order to obtain basic information on the structural and electronic properties due to the presence of these point defects. Our studies are carried out for both crystallographic lattices, cubic and tetragonal. The comparison between our results and the available experimental data is presented. (C) 2001 Published by Elsevier Science B.V.