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Thermodynamic, structural and electronic properties of isolated copper andiron atoms as well as their complexes with oxygen vacancies in tetragonal leadtitanate are investigated by means of first principles calculations. Bothdopants exhibit a strong chemical driving force for the formation of M_Ti-V_O(M = Cu, Fe) defect associates. The most stable configurations corresponds to alocal dipole aligned along the tetragonal axis parallel to the spontaneouspolarization. Local spin moments are obtained and the calculated spin densitiesare discussed. The calculations provide a simple and consistent explanation forthe experimental findings. The results are discussed in the context of modelsfor degradation of ferroelectric materials.

Association of oxygen vacancies with impurity metal ions in lead titanate