Abstract
A mechanism of shallow oxygen level formation in band gap of perovskites is proposed. It is shown that local lattice distortions lead to such levels. Three types of neutral impurities as well as BO 6 cluster ionization were considered as the reason of oxygen ion displacements. The electronic structure calculation of distorted crystal was carried out analytically in the framework of LCAO model. It was seen that energy level values depend on geometry of distortions. Applicability of the obtained result to the explanation of shallow O − levels observed in BaTiO 3 recently is discussed.
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