Publication No.28



H. Pinto, A. Stashans. Computational study of free hole
in the tetragonal BaTiO3 - 103th Meeting Amer. Cer. Soc., 
Indianapolis (USA), 2001.

Abstract:
	In the present work we carry out the investigation of self-
trapped hole polarons in the tetragonal BaTiO3 crystal using the 
quantum-chemical INDO method modified for crystals. The calculations 
are carried out using the embedded molecular cluster model and 
135-atomic cluster. The spatial distribution of the polaron, the 
geometry of the defect-surrounding atoms as well as the polaron 
absorption energy is obtained. Exploiting the Gilbert idea, the 
hole self-trapping energy is computed as a difference of the lattice 
relaxation energy and the localization energy, which gives the value 
of -1.12 eV. The hole is trapped on one O atom. 




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