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

Research output: Contribution to journal › Article › peer-review

19 Scopus citations

Abstract

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.

Original language	English
Pages (from-to)	82-89
Number of pages	8
Journal	Physica B: Condensed Matter
Volume	381
Issue number	1-2
DOIs	https://doi.org/10.1016/j.physb.2005.12.257
State	Published - 31 May 2006

Keywords

Electronic structure
F centers
PbTiO
Point defects

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10.1016/j.physb.2005.12.257

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abstract = "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.",

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AU - Stashans, Arvids

AU - Serrano, Sheyla

AU - Medina, Paúl

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Y1 - 2006/5/31

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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IS - 1-2

ER -

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

Abstract

Keywords

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