Publication No.15 A. Stashans, P. Sánchez, F. Erazo, F. Vargas. Computer modeling of point defects in titanate ceramics - 102th Meeting Amer. Cer. Soc., St. Louis, Missouri (USA), 2000. Abstract: By means of the modified for crystals quantum-chemical method we study various point defects in SrTiO3 and CaTiO3. La-doping in SrTiO3 and Nb-doping in CaTiO3 is done for cubic and tetragonal phase of SrTiO3 and cubic and orthorhombic phase of CaTiO3. Structural and electronic properties are studied in comparison to the available experimental data. Our results explain, in particular, the origin of experimentally observed energy peaks in superconducting phase of SrTiO3 and conductivity augmentation in orthorhombic phase of CaTiO3. In both cases we observe the electron transfer from the local energy level within the bandgap to the conduction band. Additionally, F-type centers (1 or 2 electrons trapped by O vacancy) are computed in SrTiO3 crystal.
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