Publication No.35



E. Patiņo, A. Stashans. Structural and electronic properties
in cubic and tetragonal BaTiO3 due to La impurity - Comput.
Mater. Sci., 2001, Vol. 22, p. 137-143. 

Abstract:
	The effects in BaTiO3 due to the La-doping have been studied 
by means of advanced quantum-chemical method based on the Hartree-Fock 
theory. A supercell consisting of 135 atoms has been used throughout 
the work. First, the effects in cubic phase of the material have been 
investigated after minimisation of the total energy of the crystal. 
The obtained relaxation energy was found to be equal to 0.94 eV. The 
extra electron due to the La atom was found to be situated in a local 
energy level within the band-gap. In tetragonal phase the relaxation 
energy was obtained to be equal to 0.52 eV and again the extra electron 
is confined in the local energy level within the band gap. 




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