Electronic Structure of Transition Metal Impurities and of Surface Defects in SrTiO3
The electronic structure of substitutional impurities of transition metal elements in SrTiO3 have been investigated theoretically using a tight binding parametrisation of the band structure of SrTiO3 together with the Green’s functions method. Spin polarisation and crystal field effects have been included. The energy levels, spin states and the shape of the optical spectra of the defects have been calculated and compared to experiments. The localisation of the impurity wave function has also been discussed and related to the band structure. Impurity-oxygen vacancy complexes have been investigated and the corresponding binding energy estimated from the calculation. The same method has been applied to the surface defects (oxygen vacancy and Ti adatoms) in connection with photoemission experiments.
KeywordsValence Band Tight Binding High Spin State Conduction Band Bottom Impurity Site
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