Publication No.70



C. Duque, A. Stashans. Oxygen-vacancy defects on BaTiO3 
(001) surface: a quantum chemical study - Physica B, 2003, 
Vol. 336, p. 227.

Abstract:
	A quantum-chemical study of technologically important BaTiO3 
crystal and oxygen-vacancy defects on its (001) surface is reported 
in the present work. The computations are made using a quantum-
chemical 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 a pure BaTiO3 by means of the 
periodic large unit cell (LUC) model and using an automated geometry 
optimisation procedure. The same technique is employed to study the 
electronic and structural properties of the material due to the 
presence of an O vacancy and F centre (two electrons trapped in an 
oxygen vacancy). The computations are carried out for both cubic 
and tetragonal lattices. 




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