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

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

SFB 595 Cooperation B1, B3, B4, C1

Offizielle URL: http://dx.doi.org/10.1103/PhysRevB.71.134109

Kurzbeschreibung (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.

Typ des Eintrags: Artikel
Erschienen: 2005
Autor(en): Meštrić, Hrvoje ; Eichel, Rüdiger-A. ; Koss, T. ; Dinse, Klaus-Peter ; Laubach, Sonja ; Laubach, Stefan ; Schmidt, Peter C. ; Schönau, Kristin A. ; Knapp, Michael ; Ehrenberg, Helmut
Titel: Iron-oxygen vacancy defect centers in PbTiO3 : Newman superposition model analysis and density functional calculations
Sprache: Englisch
Kurzbeschreibung (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.

Titel der Zeitschrift, Zeitung oder Schriftenreihe: Physical Review B
Band: 71
(Heft-)Nummer: 13
Fachbereich(e)/-gebiet(e): Fachbereich Chemie
Fachbereich Chemie > Physikalische Chemie
Zentrale Einrichtungen > Sonderforschungsbereich 595 > B - Charakterisierung > B1
Zentrale Einrichtungen > Sonderforschungsbereich 595 > B - Charakterisierung > B3
Zentrale Einrichtungen > Sonderforschungsbereich 595 > B - Charakterisierung > B4
Zentrale Einrichtungen > Sonderforschungsbereich 595 > C - Modellierung > C1
Zentrale Einrichtungen > Sonderforschungsbereich 595 > B - Charakterisierung
Zentrale Einrichtungen > Sonderforschungsbereich 595 > C - Modellierung
Zentrale Einrichtungen > Sonderforschungsbereich 595
Zentrale Einrichtungen
Hinterlegungsdatum: 20 Nov 2008 08:27
Offizielle URL: http://dx.doi.org/10.1103/PhysRevB.71.134109
Zusätzliche Informationen:

SFB 595 Cooperation B1, B3, B4, C1

ID-Nummer: 10.1103/PhysRevB.71.134109
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