A quantum-chemical study of oxygen-vacancy defects in PbTiO3 crystals

Arvids Stashans; Sheyla Serrano; Paúl Medina

doi:10.1016/j.physb.2005.12.257

A quantum-chemical study of oxygen-vacancy defects in PbTiO₃ crystals

Arvids Stashans, Sheyla Serrano, Paúl Medina

Universidad Politécnica Salesiana

Producción científica: Contribución a una revista › Artículo › revisión exhaustiva

19 Citas (Scopus)

Resumen

Investigation of an oxygen vacancy and F center in the cubic and tetragonal lattices of PbTiO₃ crystals is done by means of quantum-chemical simulations. Displacements of defect-surrounding atoms, electronic and optical properties, lattice relaxation energies and some new effects due to the defects presence are reported and analyzed. A comparison with similar studies is made and conclusions are drawn on the basis of the obtained results.

Idioma original	Inglés
Páginas (desde-hasta)	82-89
Número de páginas	8
Publicación	Physica B: Condensed Matter
Volumen	381
N.º	1-2
DOI	https://doi.org/10.1016/j.physb.2005.12.257
Estado	Publicada - 31 may. 2006

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10.1016/j.physb.2005.12.257

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AU - Medina, Paúl

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N2 - Investigation of an oxygen vacancy and F center in the cubic and tetragonal lattices of PbTiO3 crystals is done by means of quantum-chemical simulations. Displacements of defect-surrounding atoms, electronic and optical properties, lattice relaxation energies and some new effects due to the defects presence are reported and analyzed. A comparison with similar studies is made and conclusions are drawn on the basis of the obtained results.

AB - Investigation of an oxygen vacancy and F center in the cubic and tetragonal lattices of PbTiO3 crystals is done by means of quantum-chemical simulations. Displacements of defect-surrounding atoms, electronic and optical properties, lattice relaxation energies and some new effects due to the defects presence are reported and analyzed. A comparison with similar studies is made and conclusions are drawn on the basis of the obtained results.

KW - Electronic structure

KW - F centers

KW - PbTiO

KW - Point defects

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