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 journalArticlepeer-review

364 Citations (Scopus)


An experimental evidence for the Pb-O hybridization was reported as Pb-O covalent bonding electron distribution in the charge density distribution of tetragonal PbTiO3. A high energy synchrotron X-ray powder diffraction data was collected for the analysis of the compounds during the study. Maximum entropy method (MEM)/Rietveld technique was used to determine the electron density distributions. The results indicated the existence of strong covalency in the tetragonal compound as compared to that having a cubic structure. The tertragonal PbTiO3 was found to form a layered structure of a two-dimensional covalent-bonding network consisting of the Ti-O5 pyramid.

Original languageEnglish
Article number217601
Pages (from-to)2176011-2176014
Number of pages4
JournalPhysical Review Letters
Issue number21
Publication statusPublished - 2001 Nov 19


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