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

Arvids Stashans, Sheyla Serrano, Paúl Medina

Research output: Contribution to journalArticlepeer-review

19 Scopus citations


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 languageEnglish
Pages (from-to)82-89
Number of pages8
JournalPhysica B: Condensed Matter
Issue number1-2
StatePublished - 31 May 2006


  • Electronic structure
  • F centers
  • PbTiO
  • Point defects


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