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The iron(III) center in ferroelectric PbTiO3 together with an oxygen vacancyforms a charged defect associate, oriented along the crystallographic c-axis.Its microscopic structure has been analyzed in detail comparing results from asemi-empirical Newman superposition model analysis based on finestructure dataand from calculations using density functional theory.  Both methods give evidence for a substitution of Fe3+ for Ti4+ as an acceptorcenter. The position of the iron ion in the ferroelectric phase is found to besimilar to the B-site in the paraelectric phase. Partial charge compensation islocally provided by a directly coordinated oxygen vacancy.  Using high-resolution synchrotron powder diffraction, it was verified thatlead titanate remains tetragonal down to 12 K, exhibiting a c/a-ratio of1.0721.Comment: 11 pages, 5 figures, accepted in Phys. Rev.

physical review. b, condensed matter and materials physics

Iron-oxygen vacancy defect centers in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi mathvariant="normal">Pb</mml:mi><mml:mi mathvariant="normal">Ti</mml:mi><mml:msub><mml:mi mathvariant="normal">O</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math>: Newman superposition model analysis and density functional calculations

Iron-oxygen vacancy defect centers inPbTiO3: Newman superposition model analysis and density functional calculations