Publication No.33



E. Patiņo, A. Stashans. Structural and electronic effects
in BaTiO3 due to the Nb doping - Ferroelectrics, 2001, 
Vol. 256, p. 189-200. 

Abstract:
	Some effects in BaTiO3 due to the Nb-doping have been studied 
by means of the advanced quantum-chemical method based on the Hartree-
Fock theory. A LUC (Larger Unit Cell) consisting of 135 atoms has been 
used. First, the effects in the cubic phase of the material have been 
investigated after the minimization of the total energy of the crystal. 
The obtained relaxation energy was found to be equal to 1.69 eV per LUC. 
An extra electron due to the Nb presence was found in the conduction 
band. In the tetragonal phase the relaxation energy is equal to 5.44 
eV per LUC and an extra electron also jumps to the conduction band 
changing the state of the crystal. 




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