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

Erhart, Paul and Träskelin, Petra and Albe, Karsten :
Formation and switching of defect dipoles in acceptor-doped lead titanate: A kinetic model based on first-principles calculations.
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.88.024107]
In: Physical Review B, 88 (2) 024107(1-10). ISSN 1098-0121
[Article] , (2013)
Note:
SFB 595 C1

Official URL: http://dx.doi.org/10.1103/PhysRevB.88.024107

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 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 for kinetic coefficients of 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 spontaneous 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 antiparallel orientation relative to the spontaneous polarization. This process can be related to the deaging behavior of piezoelectric ceramics.

Item Type:	Article
Erschienen:	2013
Creators:	Erhart, Paul and Träskelin, Petra and Albe, Karsten
Title:	Formation and switching of defect dipoles in acceptor-doped lead titanate: A kinetic model based on first-principles calculations
Language:	English
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 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 for kinetic coefficients of 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 spontaneous 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 antiparallel orientation relative to the spontaneous polarization. This process can be related to the deaging behavior of piezoelectric ceramics.
Journal or Publication Title:	Physical Review B
Volume:	88
Number:	2
Publisher:	American Physical Society
Divisions:	11 Department of Materials and Earth Sciences 11 Department of Materials and Earth Sciences > Material Science 11 Department of Materials and Earth Sciences > Material Science > Materials Modelling Zentrale Einrichtungen DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres > CRC 595: Electrical fatigue DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres > CRC 595: Electrical fatigue > C - Modelling > Subproject C1: Quantum mechanical computer simulations for electron and defect structure of oxides DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres > CRC 595: Electrical fatigue > C - Modelling DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres DFG-Collaborative Research Centres (incl. Transregio)
Date Deposited:	12 Jul 2013 07:55
Official URL:	http://dx.doi.org/10.1103/PhysRevB.88.024107
Additional Information:	SFB 595 C1
Identification Number:	doi:10.1103/PhysRevB.88.024107
Funders:	This project was partially funded by the Sonderforschungsbereich 595 “Fatigue in functional materials” of the Deutsche Forschungsgemeinschaft ., P.E. acknowledges funding from the “Areas of Advance–Materials Science” at Chalmers and the European Research Council in the Form of a Marie Curie Career Integration Grant., Computer time allocations by the Swedish National Infrastructure for Computing at C3SE (Gothenburg) and PDC (Stockholm) are gratefully acknowledged.
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