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Studies of Co+ and Co+-V0 Defects in Cubic and Tetragonal BaTiO3 Crystals according to a Molecular Orbital Model

An attempt is made to know if Co substituted for Ti4+ in BaTiO3 may be stabilized in a monovalent state. Energy level schemes for cubic and tetragonal Co1+ centers are provided through the Xα molecular method. A critical examination of these results is presented, together with the effects of the spin configuration, the variation of the oxygen octahedron size and the presence of an oxygen vacancy. It is suggested that Co1+ may exist only at low symmetry sites.