TU Darmstadt / ULB / TUbiblio

Iron-oxygen vacancy defect centers in PbTiO3 : Newman superposition model analysis and density functional calculations

Meštrić, Hrvoje and Eichel, Rüdiger-A. and Koss, T. and Dinse, Klaus-Peter and Laubach, Sonja and Laubach, Stefan and Schmidt, Peter C. and Schönau, Kristin A. and Knapp, Michael and Ehrenberg, Helmut (2005):
Iron-oxygen vacancy defect centers in PbTiO3 : Newman superposition model analysis and density functional calculations.
In: Physical Review B, pp. 134109-1-134109-10, 71, (13), [Online-Edition: http://dx.doi.org/10.1103/PhysRevB.71.134109],
[Article]

Abstract

The Fe3+ center in ferroelectric PbTiO3 together with an oxygen vacancy forms a charged defect associate, oriented along the crystallographic c axis. Its microscopic structure has been analyzed in detail comparing results from a semiempirical Newman superposition model analysis based on fine-structure data and from calculations using density functional theory. Both methods give evidence for a substitution of Fe3+ for Ti4+ as an acceptor center. The position of the iron ion in the ferroelectric phase is found to be similar to the B site in the paraelectric phase. Partial charge compensation is locally provided by a directly coordinated oxygen vacancy. Using high-resolution synchrotron powder diffraction, it was verified that lead titanate remains tetragonal down to 12 K, exhibiting a c∕a ratio of 1.0721.

Item Type: Article
Erschienen: 2005
Creators: Meštrić, Hrvoje and Eichel, Rüdiger-A. and Koss, T. and Dinse, Klaus-Peter and Laubach, Sonja and Laubach, Stefan and Schmidt, Peter C. and Schönau, Kristin A. and Knapp, Michael and Ehrenberg, Helmut
Title: Iron-oxygen vacancy defect centers in PbTiO3 : Newman superposition model analysis and density functional calculations
Language: English
Abstract:

The Fe3+ center in ferroelectric PbTiO3 together with an oxygen vacancy forms a charged defect associate, oriented along the crystallographic c axis. Its microscopic structure has been analyzed in detail comparing results from a semiempirical Newman superposition model analysis based on fine-structure data and from calculations using density functional theory. Both methods give evidence for a substitution of Fe3+ for Ti4+ as an acceptor center. The position of the iron ion in the ferroelectric phase is found to be similar to the B site in the paraelectric phase. Partial charge compensation is locally provided by a directly coordinated oxygen vacancy. Using high-resolution synchrotron powder diffraction, it was verified that lead titanate remains tetragonal down to 12 K, exhibiting a c∕a ratio of 1.0721.

Journal or Publication Title: Physical Review B
Volume: 71
Number: 13
Divisions: 07 Department of Chemistry
07 Department of Chemistry > Physical Chemistry
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 > B - Characterisation > Subproject B3: Structure Characterization of Piezoelectric Ceramics With Respect to Electrical Fatigue
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres > CRC 595: Electrical fatigue > B - Characterisation > Subproject B4: In situ investigations of the degradation of intercalation batteries and their 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 > B - Characterisation
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
Zentrale Einrichtungen
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.71.134109
Additional Information:

SFB 595 Cooperation B1, B3, B4, C1

Identification Number: doi:10.1103/PhysRevB.71.134109
License: [undefiniert]
Export:

Optionen (nur für Redakteure)

View Item View Item