Evidence for pb-o covalency in tetragonal PbTiO3

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

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46 Citations (Scopus)


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 languageEnglish
Pages (from-to)217601-1-217601-4
JournalPhysical review letters
Issue number21
Publication statusPublished - 2001 Nov 19
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)


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