Formation and switching of defect dipoles in acceptor doped lead titanate: A kinetic model based on first-principles calculations

Abstract

The formation and field-induced switching of defect dipoles in acceptor doped lead titanate is described by a kinetic model representing an extension of the well established Arlt-Neumann model [Ferroelectrics {\bf 76}, 303 (1987)]. Energy barriers for defect association and reorientation of oxygen vacancy-dopant (Cu and Fe) complexes are obtained from first-principles calculations and serve as input data for the kinetic coefficients in the rate equation model. The numerical solution of the model describes the time evolution of the oxygen vacancy distribution at different temperatures and dopant concentrations in the presence or absence of an alternating external field. We predict the characteristic time scale for the alignment of all defect dipoles with the spontanenous polarization of the surrounding matrix. In this state the defect dipoles act as obstacles for domain wall motion and contribute to the experimentally observed aging. Under cycling conditions the fully aligned configuration is perturbed and a dynamic equilibrium is established with defect dipoles in parallel and anti-parallel orientation relative to the spontaneous polarization. This process can be related to the deaging behavior of piezoelectric ceramics.

10 pages, 7 figures

References in corpus (4)

• Hardening-softening transition in Fe-doped Pb(Zr,Ti)O3 ceramics and evolution of the third harmonic of the polarization response
• The nature of iron-oxygen vacancy defect centers in PbTiO3
• Association of oxygen vacancies with impurity metal ions in lead titanate
• High-frequency electron paramagnetic resonance investigation of the Fe3+ impurity center in polycrystalline PbTiO3 in its ferroelectric phase

Cited by in corpus (9)

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• Multiscale Simulations of Defect Dipole-Enhanced Electromechanical Coupling at Dilute Defect Concentrations
• Tailoring the electrocaloric effect by internal bias fields and field protocols
• Control of ferroelectric domain wall dynamics by point defects: Insights from ab initio based simulations
• Point defect design in (Ba,Sr)TiO${}_3$ -- an insight on agglomeration
• Birefringence induced by antiferroelectric switching in transparent polycrystalline $PbZ{r}_{0.95}T{i}_{0.05}{O}_3$ film