Publication No.11 A. Stashans, P. Sánchez. A Theoretical study of La-doping in strontium titanate. - Mater. Lett., 2000, Vol. 44, p. 153-157. Abstract: A study of La-doping in strontium titanate cubic and tetragonal phases has been carried out by means of an advanced quantum-chemical method developed for crystal calculations. The optimized geometry in the La-surrounding defective region shows considerable differences in atomic relaxation between two crystallographic phases. Calculated defect-induced local energy levels within the band-gap are discussed in terms of the available experimental data on the superconductivity studies.
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