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Association of oxygen vacancies with impurity metal ions in lead titanate

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

SFB 595 Cooperation B1, C1, C2

Offizielle URL: http://dx.doi.org/10.1103/PhysRevB.76.174116

Kurzbeschreibung (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.

Typ des Eintrags: Artikel
Erschienen: 2007
Autor(en): Erhart, Paul ; Eichel, Rüdiger-A. ; Träskelin, Petra ; Albe, Karsten
Titel: Association of oxygen vacancies with impurity metal ions in lead titanate
Sprache: Englisch
Kurzbeschreibung (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.

Titel der Zeitschrift, Zeitung oder Schriftenreihe: Physical review / B
Band: 76
(Heft-)Nummer: 17
Verlag: American Physical Society
Fachbereich(e)/-gebiet(e): Fachbereich Material- und Geowissenschaften
Fachbereich Material- und Geowissenschaften > Materialwissenschaften
Fachbereich Material- und Geowissenschaften > Materialwissenschaften > Materialmodellierung
Zentrale Einrichtungen
Zentrale Einrichtungen > Sonderforschungsbereich 595
Zentrale Einrichtungen > Sonderforschungsbereich 595 > B - Charakterisierung
Zentrale Einrichtungen > Sonderforschungsbereich 595 > B - Charakterisierung > B1
Zentrale Einrichtungen > Sonderforschungsbereich 595 > C - Modellierung
Zentrale Einrichtungen > Sonderforschungsbereich 595 > C - Modellierung > C1
Zentrale Einrichtungen > Sonderforschungsbereich 595 > C - Modellierung > C2
Hinterlegungsdatum: 20 Nov 2008 08:27
Offizielle URL: http://dx.doi.org/10.1103/PhysRevB.76.174116
Zusätzliche Informationen:

SFB 595 Cooperation B1, C1, C2

ID-Nummer: 10.1103/PhysRevB.76.174116
Sponsoren: This project was funded by the Sonderforschungsbereich 595 “Fatigue in functional materials” of the Deutsche Forschungsgemeinschaft.
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