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

Arvids Stashans, Sheyla Serrano, Paúl Medina

Resultado de la investigación: Contribución a una revistaArtículorevisión exhaustiva

17 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 originalInglés
Páginas (desde-hasta)82-89
Número de páginas8
PublicaciónPhysica B: Condensed Matter
Volumen381
N.º1-2
DOI
EstadoPublicada - 31 may. 2006

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