Publication No.49



P. Sánchez, A. Stashans. Computational studies and comparison of Nb- 
and La-doped SrTiO3 - Phys. Status Solidi (b), 2002, Vol. 230, p. 
397-400.

Abstract:
	Motivated by discovery of the superconductivity in strontium 
titanate doped with a small number of electron carriers, we have performed 
quantum-chemical Hartree-Fock calculations to study the La- and Nb-doped 
SrTiO3. The crystalline lattice distortion due to these impurities is 
obtained for both cubic and tetragonal structures, which shows considerable 
differences for atomic movements in the defect-surrounding region for two 
crystallographic phases. La- and Nb-induced local energy levels are found 
in the gap between the upper valence band and the conduction band. Electron 
transfer effect from the local energy levels to the conduction band is 
observed when the tetragonal SrTiO3 crystal is doped with the La impurity.




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