Publication No.39



A. Stashans, F. Erazo, J. Ortiz, P. Valverde. Oxygen-vacancy
defects on SrTiO3 (001) surface: a quantum-chemical study 
- Phil. Mag. B, 2001, Vol. 81, p. 1977-1988.. 

Abstract:
	A quantum-chemical study of technologically important SrTiO3 
(001) non-polar surface and of O-vacancy defects therein is reported 
in the present work. The computations are made using a method developed 
for periodic systems (crystals), which is based on the Hartree-Fock 
theory. The atomic rearrangement due to the surface creation is obtained 
for pure SrTiO3 by means of the periodic large-unit-cell model 
and uses an automated geometry optimization procedure. The same 
technique is employed to study the electronic, structural and optical 
properties of the material due to presence of the oxygen vacancy and F 
centre (two electrons in an O vacancy). The computations are carried 
out for both cubic and tetragonal lattices. The results obtained are 
discussed in terms of the available experimental data. 




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