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Association of oxygen vacancies with impurity metal ions in lead titanate

Erhart, Paul and Eichel, Rüdiger-A. and Träskelin, Petra and Albe, Karsten (2007):
Association of oxygen vacancies with impurity metal ions in lead titanate.
In: Physical review / B, American Physical Society, pp. 174116-1-174116-12, 76, (17), [Online-Edition: http://dx.doi.org/10.1103/PhysRevB.76.174116],
[Article]

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 MTi−VO (M=Cu,Fe) defect associates. The most stable configurations correspond 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.

Item Type: Article
Erschienen: 2007
Creators: Erhart, Paul and Eichel, Rüdiger-A. and Träskelin, Petra and Albe, Karsten
Title: Association of oxygen vacancies with impurity metal ions in lead titanate
Language: English
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 MTi−VO (M=Cu,Fe) defect associates. The most stable configurations correspond 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.

Journal or Publication Title: Physical review / B
Volume: 76
Number: 17
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 > B - Characterisation
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres > CRC 595: Electrical fatigue > B - Characterisation > Subproject B1: EPR-Investigations of defects in ferroelectric ceramic material
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres > CRC 595: Electrical fatigue > C - Modelling
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 > Subproject C2: Atomistic computer simulations of defects and their mobility in metal oxides
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres
DFG-Collaborative Research Centres (incl. Transregio)
Date Deposited: 20 Nov 2008 08:27
Official URL: http://dx.doi.org/10.1103/PhysRevB.76.174116
Additional Information:

SFB 595 Cooperation B1, C1, C2

Identification Number: doi:10.1103/PhysRevB.76.174116
License: [undefiniert]
Funders: This project was funded by the Sonderforschungsbereich 595 “Fatigue in functional materials” of the Deutsche Forschungsgemeinschaft.
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