Precise charge density analysis of PbTiO3

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

研究成果: Article査読

2 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)303-308
ページ数6
ジャーナルFerroelectrics
269
DOI
出版ステータスPublished - 2002 1 1
外部発表はい

ASJC Scopus subject areas

  • 電子材料、光学材料、および磁性材料
  • 凝縮系物理学

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