Publication No.8



H. Pinto, A. Stashans. Quantum-chemical simulation of Al- and Sc-
bound hole polarons in BaTiO3 crystal. - Comput. Mater. Sci., 2000, 
Vol. 17, p. 73-80.

Abstract:
Quantum-chemical modelling of impurity-bound hole polarons in BaTiO3 crystal 
was carried out employing the semi-empirical method of intermediate neglect of 
differential overlap (INDO) modified for crystals. Two-site hole has been found 
to be the most common configuration in the BaTiO3 crystal doped with Al or Sc 
atoms. The automated geometry optimisation was carried out to obtain the polaron 
spatial configuration and atomic displacements in the defective region. The 
delta (SCF) calculated absorption energy for the aluminium-bound polaron was 
found to be equal to 0.27 eV and the corresponding absorption energies for 
scandium-bound polaron were computed to be 1.92 eV and 0.62 eV.




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