Electron Charge Density Study of (Na1-xKx)NbO3 in Cubic Structure

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概要

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• The electron charge density study by synchrotron-radiation powder diffraction has been performed for the cubic structure of (Na1-xKx)NbO3 (NKN: $0\leq x\leq 1$) at 1000 K to investigate the atomic substitution effect on chemical bonding. Our precise analysis using the maximum entropy method (MEM)/Rietveld method demonstrates that the covalent bonding is formed on the Nb–O bond whereas the Na/K atoms are ionic in the entire composition range. The thermal motion of the Na ion in NaNbO3 is fairly larger than that of the K ion in KNbO3. The charge density distributions around the O atoms in NaNbO3 are extended in the directions perpendicular to the Nb–O bond, which can be related to the rotational mode of the Nb–O6 octahedron driving the antiferroic phase transition. No such anisotropy is clearly observed in KNbO3 around the O atoms. These behaviors are closely related to the change in the tolerance of the perovskite structure caused by the atomic substitution.

• 2008-09-25

著者

• Moriyoshi Chikako

  Department Of Materials Science Faculty Of Science Hiroshima University

• Kato Jun-ichi

  Department of Applied Chemistry, Faculty of Science and Engineering, Kinki University

• Takata Masaki

  Riken Spring-8 Center And Crest Japan Science And Technology Agency

• Wada Satoshi

  Department Of Applied Physics Faculty Of Engineering Osaka City University

• KUROIWA Yoshihiro

  Department of Physical Science, Hiroshima University

• Kuroiwa Yoshihiro

  Department of Physical Science, Hiroshima University, Kagamiyama, Higashihiroshima, Hiroshima 739-8526, Japan

• Terado Yoshihiro

  Department of Physical Science, Hiroshima University, Kagamiyama, Higashihiroshima, Hiroshima 739-8526, Japan

• Terado Yoshihiro

  Department of Physical Science, Hiroshima University, Kagamiyama, Higashi-Hiroshima, Hiroshima 739-8526, Japan

• Kato Jun-ichi

  Department of Physical Science, Hiroshima University, Kagamiyama, Higashihiroshima, Hiroshima 739-8526, Japan

• Wada Satoshi

  Department of Applied Chemistry, Tokyo University of Agriculture & Technology,

• Takata Masaki

  RIKEN Harima Institute, Kouto, Sayo-cho, Sayo, Hyogo 679-5148, Japan

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