Quantum chemical modelling of Al-doped PZT crystals

Sheyla Serrano, Alberto Celi, Arvids Stashans

Research output: Contribution to journalArticlepeer-review

5 Scopus citations


Complete analysis of the electronic and structural changes of the lead zirconate titanate (PZT) crystal due to aluminium impurity doping is done based on the computationally obtained results. The PZT is modelled at a concentration of the morphotropic phase boundary with the stoichiometry equal to PbZr 0.53Ti0.47O3 and the chosen concentration of Al impurity is about 1.5%. A spontaneous occurrence of conducting hole polarons in the upper valence band is observed. The obtained results are discussed in terms of the available experimental data.

Original languageEnglish
Pages (from-to)517-526
Number of pages10
JournalInternational Journal of Nanotechnology
Issue number4
StatePublished - 1 Jan 2006


  • Al-doping
  • Electric conductivity
  • Electronic structure
  • Hole polarons
  • Lattice distortion
  • PZT crystals


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