Association of oxygen vacancies with impurity metal ions in lead titanate

Abstract

Thermodynamic, structural and electronic properties of isolated copper and iron atoms as well as their complexes with oxygen vacancies in tetragonal lead titanate are investigated by means of first principles calculations. Both dopants 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 a local dipole aligned along the tetragonal axis parallel to the spontaneous polarization. Local spin moments are obtained and the calculated spin densities are discussed. The calculations provide a simple and consistent explanation for the experimental findings. The results are discussed in the context of models for degradation of ferroelectric materials.

arXiv comment10 pages, 11 figures

References in corpus (3)

• A first-principles study of oxygen vacancy pinning of domain walls in PbTiO3
• The nature of iron-oxygen vacancy defect centers in PbTiO3
• High-frequency electron paramagnetic resonance investigation of the Fe3+ impurity center in polycrystalline PbTiO3 in its ferroelectric phase

Cited by in corpus (4)

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• Influence of charged walls and defects on DC resistivity and dielectric relaxation in Cu-Cl boracite