Publication No.41



H. Pinto, M. Yoshino, M. Morinaga, A. Stashans. Theoretical
study of oxygen-vacancy defects in ferroelectric BaTiO3 - 
DV-Xa Int. Workshop ('01) & 14th Ann. Meet. Society DV-Xa 
Japan, Riken, Saitana (Japan), 2001, p. 29. 

Abstract:
	In the present work we investigate the structural, electronic 
and optical properties of oxygen-vacancy defects in the barium titanate 
having tetragonal lattice. In order to carry out this study we use both 
density-functional-theory (DFT) and Hartree-Fock (HF) based methods. 
The oxygen vacancy Vo+2 has two non-equivalent positions and the more 
stable one is located in the Ti-O-Ti array that lays on the [001] 
polarization axis. Besides, we also study the neutral charge state of  
the oxygen vacancy (F-center). Our results are analyzed in the light 
of the available experimental data, which give us some clue about the 
microscopic nature of fatigue phenomena observed in this crystal.




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