Publication No.46



H. Pinto, M. Yoshino, M. Morinaga, A. Stashans, R. Nieminen.  
Theoretical study of oxygen-vacancy defects in ferroelectric 
BaTiO3 - Bull. Soc. Discrete-Variational Xa Japan, 2001, Vol. 
14, p. 114-117.

Abstract:
	The structural, electronic and optical properties of tetragonal 
BaTiO3 containing oxygen-vacancy defects have been investigated 
employing both the density-functional-theory  (DFT) and Hartree-Fock  
(HF) based methods. The oxygen vacancy, Vo+2, has two non-equivalent 
positions in the tetragonal lattice. It is found that the more stable 
vacancy is situated in the Ti-O-Ti array laying on the [001] polarization 
axis. Besides, the neutral charge state of oxygen-vacancy, Vo0  (F-
center), has been simulated in the present study.




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