Direct Observation of Covalency between O and Disordered Pb in Cubic PbZrO3

Shinobu Aoyagi, Yoshihiro Kuroiwa, Akikatsu Sawada, Hiroshi Tanaka, Jimpei Harada, Eiji Nishibori, Masaki Takata, Makoto Sakata

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61 Citations (Scopus)


In cubic PbZrO3, which undergoes an antiferroelectric phase transition, the distinct disorder of Pb at twelve sites toward the neighboring O is detected for the first time by analyzing high-energy X-ray powder diffraction data. In the charge density distributions, the covalent nature of the Pb-O bond is also revealed, which proves the existence of electron hybridization between O and disordered Pb in cubic PbZrO3. None of these structural characteristics of PbZrO3 were found in the previously studied cubic PbTiO3 structure [Y. Kuroiwa et al.: Phys. Rev. Lett. 87 (2001) 217601], which undergoes a ferroelectric phase transition. This may be a clue to understanding why PbTiO3 and PbZrO3 respectively show ferroelectric and antiferroelectric phase transitions.

Original languageEnglish
Pages (from-to)2353-2356
Number of pages4
JournalJournal of the Physical Society of Japan
Issue number10
Publication statusPublished - 2002 Oct


  • Antiferroelectric phase transition
  • Charge density distribution
  • Order-disorder phase transition
  • PbZrO
  • Perovskite structure
  • Synchrotron radiation
  • X-ray diffraction


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