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

研究成果: Article

54 被引用数 (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.

ジャーナルjournal of the physical society of japan
出版ステータスPublished - 2002 10

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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