Publication No.26



F. Erazo, S. Serrano, A. Stashans. A quantum-chemical 
investigation of oxygen-vacancy defects on SrTiO3 (110) 
and (001) surfaces - 103th Meeting Amer. Cer. Soc., 
Indianapolis (USA), 2001.

Abstract:
	A quantum-chemical study of technologically important SrTiO3 
(110) and (001) surfaces is reported. A supercell model based on the 
LUC approach is utilized throughout the computations. The atomic 
rearrangement due to the surface creation is found to be larger for 
the polar (110) surface. Oxygen vacancies and F centers (two electrons 
trapped by an oxygen vacancy) are studied for both surfaces and for 
both crystallographic lattices, cubic and tetragonal. The lattice 
relaxation shows the importance of the Coulomb interaction in SrTiO3. 
The obtained results on absorption energies due to the F centers are 
discussed in terms of the available experimental data. 




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