Evidence for pb-o covalency in tetragonal PbTiO3

Yoshihiro Kuroiwa; Shinobu Aoyagi; Akikatsu Sawada; Jimpei Harada; Eiji Nishibori; Masaki Takata; Makoto Sakata

doi:10.1103/PhysRevLett.87.217601

Evidence for pb-o covalency in tetragonal PbTiO₃

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

Research output: Contribution to journal › Article › peer-review

46 Citations (Scopus)

Abstract

Accurate charge-density distributions of cubic and tetragonal PbTiO₃ and BaTiO₃ have been obtained by the MEM(maximum entropy method)/Rietveld analysis using synchrotron-radiation powder data. The Pb-O bonds in tetragonal PbTiO₃ show rather strong covalency, while those in cubic PbTiO₃ are ionic. This is the clear evidence of the Pb-O hybridization in tetragonal PbTiO₃, which has been theoretically predicted as a key factor of much larger ferroelectricity of this substance than that of BaTiO₃. Tetragonal PbTiO₃ forms a layered structure of a two-dimensional covalent-bonding network consisting of the Ti−O₅ pyramid.

Original language	English
Pages (from-to)	217601-1-217601-4
Journal	Physical review letters
Volume	87
Issue number	21
DOIs	https://doi.org/10.1103/PhysRevLett.87.217601
Publication status	Published - 2001 Nov 19
Externally published	Yes

ASJC Scopus subject areas

Physics and Astronomy(all)

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10.1103/PhysRevLett.87.217601

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title = "Evidence for pb-o covalency in tetragonal PbTiO3",

abstract = "Accurate charge-density distributions of cubic and tetragonal PbTiO3 and BaTiO3 have been obtained by the MEM(maximum entropy method)/Rietveld analysis using synchrotron-radiation powder data. The Pb-O bonds in tetragonal PbTiO3 show rather strong covalency, while those in cubic PbTiO3 are ionic. This is the clear evidence of the Pb-O hybridization in tetragonal PbTiO3, which has been theoretically predicted as a key factor of much larger ferroelectricity of this substance than that of BaTiO3. Tetragonal PbTiO3 forms a layered structure of a two-dimensional covalent-bonding network consisting of the Ti−O5 pyramid.",

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T1 - Evidence for pb-o covalency in tetragonal PbTiO3

AU - Kuroiwa, Yoshihiro

AU - Aoyagi, Shinobu

AU - Sawada, Akikatsu

AU - Harada, Jimpei

AU - Nishibori, Eiji

AU - Takata, Masaki

AU - Sakata, Makoto

PY - 2001/11/19

Y1 - 2001/11/19

N2 - Accurate charge-density distributions of cubic and tetragonal PbTiO3 and BaTiO3 have been obtained by the MEM(maximum entropy method)/Rietveld analysis using synchrotron-radiation powder data. The Pb-O bonds in tetragonal PbTiO3 show rather strong covalency, while those in cubic PbTiO3 are ionic. This is the clear evidence of the Pb-O hybridization in tetragonal PbTiO3, which has been theoretically predicted as a key factor of much larger ferroelectricity of this substance than that of BaTiO3. Tetragonal PbTiO3 forms a layered structure of a two-dimensional covalent-bonding network consisting of the Ti−O5 pyramid.

AB - Accurate charge-density distributions of cubic and tetragonal PbTiO3 and BaTiO3 have been obtained by the MEM(maximum entropy method)/Rietveld analysis using synchrotron-radiation powder data. The Pb-O bonds in tetragonal PbTiO3 show rather strong covalency, while those in cubic PbTiO3 are ionic. This is the clear evidence of the Pb-O hybridization in tetragonal PbTiO3, which has been theoretically predicted as a key factor of much larger ferroelectricity of this substance than that of BaTiO3. Tetragonal PbTiO3 forms a layered structure of a two-dimensional covalent-bonding network consisting of the Ti−O5 pyramid.

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Evidence for pb-o covalency in tetragonal PbTiO₃

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