Atomic and electronic structure of perfect and defective PbZrO3 perovskite: Hybrid DFT calculations of cubic and orthorhombic phases

S. Piskunov*, A. Gopeyenko, E. A. Kotomin, Yu F. Zhukovskii, D. E. Ellis

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

31 Scopus citations


The structural and electronic properties of pure cubic and low-temperature orthorhombic PbZrO3 (antiferroelectric phase), as well as cubic PbZrO3 containing single F-centers (neutral oxygen vacancies) have been simulated by means of ab initio hybrid density functional calculations. We observed a substantial increase of the Pb-O bond covalency in ideal orthorhombic PbZrO3 with respect to its cubic phase. Relatively large displacement of four Pb atoms nearest to the F-center (0.25 Å towards the defect) could affect the PbZrO3 ferroelectric properties. An O vacancy in the bulk PbZrO3 attracts ≈0.7 e, and the remaining electron density from the missing O2- is localized mostly on four nearest Pb atoms. This leads to appearance of an energy level in the middle of the band gap of cubic PbZrO3, unlike the shallow F-level found in SrTiO3.

Original languageEnglish (US)
Pages (from-to)195-201
Number of pages7
JournalComputational Materials Science
Issue number2
StatePublished - Dec 2007


  • Atomic and electronic structure
  • Cubic and orthorhombic PbZrO phases
  • Hybrid DFT calculations
  • Single F-center

ASJC Scopus subject areas

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics

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