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Defect-Dipole Formation in Copper-Doped PbTiO3 Ferroelectrics

Eichel, Rüdiger-A. and Erhart, Paul and Träskelin, Petra and Albe, Karsten and Kungl, Hans and Hoffmann, Michael J. (2008):
Defect-Dipole Formation in Copper-Doped PbTiO3 Ferroelectrics.
In: Physical Review Letters, American Physical Society, pp. 095504-1, 100, (9), ISSN 0031-9007, [Online-Edition: http://dx.doi.org/10.1103/PhysRevLett.100.095504],
[Article]

Abstract

The defect structure of hard copper-modified polycrystalline PbTiO3 ferroelectrics is investigated by means of electron paramagnetic resonance and hyperfine sublevel correlation spectroscopy, as well as density functional theory calculations. Special emphasis is put on the 207Pb-hyperfine couplings, which are resolved up to the third coordination sphere. The results prove that copper is incorporated at the octahedrally coordinated Ti site, acting as an acceptor. Because of charge compensation the formation of Cu impurity–oxygen vacancy pairs is energetically very favorable. The corresponding (CuTi′′-VO••)× defect dipole is found to be orientated along the [001] axis.

Item Type: Article
Erschienen: 2008
Creators: Eichel, Rüdiger-A. and Erhart, Paul and Träskelin, Petra and Albe, Karsten and Kungl, Hans and Hoffmann, Michael J.
Title: Defect-Dipole Formation in Copper-Doped PbTiO3 Ferroelectrics
Language: English
Abstract:

The defect structure of hard copper-modified polycrystalline PbTiO3 ferroelectrics is investigated by means of electron paramagnetic resonance and hyperfine sublevel correlation spectroscopy, as well as density functional theory calculations. Special emphasis is put on the 207Pb-hyperfine couplings, which are resolved up to the third coordination sphere. The results prove that copper is incorporated at the octahedrally coordinated Ti site, acting as an acceptor. Because of charge compensation the formation of Cu impurity–oxygen vacancy pairs is energetically very favorable. The corresponding (CuTi′′-VO••)× defect dipole is found to be orientated along the [001] axis.

Journal or Publication Title: Physical Review Letters
Volume: 100
Number: 9
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 > A - Synthesis
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres > CRC 595: Electrical fatigue > A - Synthesis > Subproject A2: Manufacturing and characterization of PZT-ceramics with defined defect chemistry
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
DFG-Collaborative Research Centres (incl. Transregio)
Date Deposited: 27 Jul 2011 11:20
Official URL: http://dx.doi.org/10.1103/PhysRevLett.100.095504
Additional Information:

SFB 595 Cooperation A2, B1, C2

Identification Number: doi:10.1103/PhysRevLett.100.095504
Funders: This work has been supported by the DFG center of excellence No. 595 Electric Fatigue in Functional Materials.
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