Abstract
Precise charge-density distributions of cubic and tetragonal PbTiO 3 have been investigated associated with the ferroelectric phase transition at 763K, by means of the MEM/Rietveld analysis using synchrotron radiation X-ray powder-diffraction data. It has been clearly visualized that cubic PbTiO 3 consists of the three-dimensional covalent network of TiO 6 octahedra and isolated Pb 2+ ions, whereas tetragonal PbTiO 3 forms a layered structure with the two-dimensional covalent network of TiO 5 pyramids, to which Pb atoms are also covalently bonded. These findings on the binding nature of tetragonal PbTiO 3 give good agreement with theoretical predictions by the first-principles calculations.
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