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Pregled bibliografske jedinice broj: 436420

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

Meštrić, Hrvoje; Eichel, R. A.; Kloss, T.; Dinse, K. P.; Laubach, S.; Schmidt, P. C.; Schonau, K. A.; Knapp, M.; Ehrenberg, H.
Iron-oxygen vacancy defect centers in PbTiO3: Newman superposition model analysis and density functional calculations // Physical Review B - Condensed Matter and Materials Physics, 71 (2005), 13; 134109-1 doi:10.1103/PhysRevB.71.134109 (međunarodna recenzija, članak, znanstveni)

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

Autori
Meštrić, Hrvoje ; Eichel, R. A. ; Kloss, T. ; Dinse, K. P. ; Laubach, S. ; Schmidt, P. C. ; Schonau, K. A. ; Knapp, M. ; Ehrenberg, H.

Izvornik
Physical Review B - Condensed Matter and Materials Physics (1098-0121) 71 (2005), 13; 134109-1

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
electron-paramagnetic-resonance; spin-Hamiltonian parameters; total-energy calculations; initio molecular-dynamics; augmented-wave method; phase-transition; perovskite ferroelectrics; tetragonal PbTiO3; low-temperatures; Hankel functions

Sažetak
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.

Izvorni jezik
Engleski

Znanstvena područja
Fizika, Kemija



POVEZANOST RADA

Profili:

Avatar Url Hrvoje Meštrić (autor)

Poveznice na cjeloviti tekst rada:

Pristup cjelovitom tekstu rada doi prola.aps.org

Citiraj ovu publikaciju:

Meštrić, Hrvoje; Eichel, R. A.; Kloss, T.; Dinse, K. P.; Laubach, S.; Schmidt, P. C.; Schonau, K. A.; Knapp, M.; Ehrenberg, H.
Iron-oxygen vacancy defect centers in PbTiO3: Newman superposition model analysis and density functional calculations // Physical Review B - Condensed Matter and Materials Physics, 71 (2005), 13; 134109-1 doi:10.1103/PhysRevB.71.134109 (međunarodna recenzija, članak, znanstveni)
Meštrić, H., Eichel, R., Kloss, T., Dinse, K., Laubach, S., Schmidt, P., Schonau, K., Knapp, M. & Ehrenberg, H. (2005) Iron-oxygen vacancy defect centers in PbTiO3: Newman superposition model analysis and density functional calculations. Physical Review B - Condensed Matter and Materials Physics, 71 (13), 134109-1 doi:10.1103/PhysRevB.71.134109.
@article{article, author = {Me\v{s}tri\'{c}, Hrvoje and Eichel, R. A. and Kloss, T. and Dinse, K. P. and Laubach, S. and Schmidt, P. C. and Schonau, K. A. and Knapp, M. and Ehrenberg, H.}, year = {2005}, pages = {134109-1-134109-10}, DOI = {10.1103/PhysRevB.71.134109}, keywords = {electron-paramagnetic-resonance, spin-Hamiltonian parameters, total-energy calculations, initio molecular-dynamics, augmented-wave method, phase-transition, perovskite ferroelectrics, tetragonal PbTiO3, low-temperatures, Hankel functions}, journal = {Physical Review B - Condensed Matter and Materials Physics}, doi = {10.1103/PhysRevB.71.134109}, volume = {71}, number = {13}, issn = {1098-0121}, title = {Iron-oxygen vacancy defect centers in PbTiO3: Newman superposition model analysis and density functional calculations}, keyword = {electron-paramagnetic-resonance, spin-Hamiltonian parameters, total-energy calculations, initio molecular-dynamics, augmented-wave method, phase-transition, perovskite ferroelectrics, tetragonal PbTiO3, low-temperatures, Hankel functions} }
@article{article, author = {Me\v{s}tri\'{c}, Hrvoje and Eichel, R. A. and Kloss, T. and Dinse, K. P. and Laubach, S. and Schmidt, P. C. and Schonau, K. A. and Knapp, M. and Ehrenberg, H.}, year = {2005}, pages = {134109-1-134109-10}, DOI = {10.1103/PhysRevB.71.134109}, keywords = {electron-paramagnetic-resonance, spin-Hamiltonian parameters, total-energy calculations, initio molecular-dynamics, augmented-wave method, phase-transition, perovskite ferroelectrics, tetragonal PbTiO3, low-temperatures, Hankel functions}, journal = {Physical Review B - Condensed Matter and Materials Physics}, doi = {10.1103/PhysRevB.71.134109}, volume = {71}, number = {13}, issn = {1098-0121}, title = {Iron-oxygen vacancy defect centers in PbTiO3: Newman superposition model analysis and density functional calculations}, keyword = {electron-paramagnetic-resonance, spin-Hamiltonian parameters, total-energy calculations, initio molecular-dynamics, augmented-wave method, phase-transition, perovskite ferroelectrics, tetragonal PbTiO3, low-temperatures, Hankel functions} }

Časopis indeksira:


  • Current Contents Connect (CCC)
  • Web of Science Core Collection (WoSCC)
    • SCI-EXP, SSCI i/ili A&HCI
  • Scopus

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