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Cited by 471

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Evidence for Pb-O Covalency in TetragonalPbTiO3

Kuroiwa, Yoshihiro, Aoyagi, Shinobu, Sawada, Akikatsu, Harada, Jimpei, Nishibori, Eiji, Takata, Masaki, Sakata, Makoto·2001·Physical Review Letters

Abstract

Accurate charge-density distributions of cubic and tetragonal ${\mathrm{PbTiO}}_{3}$ and ${\mathrm{BaTiO}}_{3}$ have been obtained by the MEM(maximum entropy method)/Rietveld analysis using synchrotron-radiation powder data. The Pb-O bonds in tetragonal ${\mathrm{PbTiO}}_{3}$ show rather strong covalency, while those in cubic ${\mathrm{PbTiO}}_{3}$ are ionic. This is the clear evidence of the Pb-O hybridization in tetragonal ${\mathrm{PbTiO}}_{3}$, which has been theoretically predicted as a key factor of much larger ferroelectricity of this substance than that of ${\mathrm{BaTiO}}_{3}$. Tetragonal ${\mathrm{PbTiO}}_{3}$ forms a layered structure of a two-dimensional covalent-bonding network consisting of the $\mathrm{Ti}\ensuremath{-}{O}_{5}$ pyramid.

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Metadata

Authors
Kuroiwa, Y., Aoyagi, S., Sawada, A., Harada, J., Nishibori, E., Takata, M., & Sakata, M.
Venue
Physical Review Letters
Published
2001-11-06
Volume
87
Issue
21
Pages
217601-217601
ISSN
  • 0031-9007 (ISSN-L)
  • 1079-7114
OpenAlex
W1982309691
Cited by
471
References
1
FWCI
6.20
Type
journal article
Language
en
Open access
closed

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CoChat. (2026). Citation check: Evidence for Pb-O Covalency in TetragonalPbTiO3. https://app.cochat.ai/papers/10.1103/physrevlett.87.217601
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Kuroiwa, Y., Aoyagi, S., Sawada, A., Harada, J., Nishibori, E., Takata, M., & Sakata, M. (2001). Evidence for Pb-O Covalency in TetragonalPbTiO3. Physical Review Letters. https://doi.org/10.1103/physrevlett.87.217601

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