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首页> 外文期刊>Japanese journal of applied physics >Electronic Polarization in KNbO_3 Visualized by Synchrotron Radiation Powder Diffraction
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Electronic Polarization in KNbO_3 Visualized by Synchrotron Radiation Powder Diffraction

机译：同步辐射粉末衍射在KNbO_3中的电子极化

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摘要

Electron charge density studies of a potassium niobate KNDO_3 perovskite-type crystal have been carried out by analyzing synchrotron radiation X-ray powder diffraction data using a combination of the Rietveld method and the maximum entropy method. The crystal structures of the cubic, tetragonal, orthorhombic, and rhombohedral phases are accurately analyzed associated with the successive ferroelectric phase transitions by taking the multlcomponent structures in the ferroelectric phases into account. The electrostatic potential analyses reveal the emergence of electronic polarization arising from the anisotropic covalent bonding on the Nb and O atoms, while no significant electronic polarization is detected on the isolated K ion. Thus, the spontaneous polarization is caused by the ionic displacements of the constituent atoms and the imbalance of the hybrid atomic orbitals on the Nb-0 bonding.
机译：通过结合Rietveld方法和最大熵方法分析同步辐射X射线粉末衍射数据，对铌酸钾KNDO_3钙钛矿型晶体进行了电子电荷密度研究。通过考虑铁电相中的多组分结构，可以准确地分析与相继的铁电相变相关的立方，四方，正交和菱形相的晶体结构。静电势分析揭示了Nb和O原子上的各向异性共价键引起的电子极化的出现，而在分离出的K离子上未检测到明显的电子极化。因此，自发极化是由组成原子的离子位移和Nb-0键上杂原子轨道的不平衡引起的。

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  • 来源
    《Japanese journal of applied physics》 |2013年第9issue2期|09KF04.1-09KF04.4|共4页
  • 作者

    Shoto Kawamura; Eisuke Magome; Chikako Moriyoshi; Yoshihiro Kuroiwa; Nao Taniguchi; Hiroshi Tanaka; Sachiko Maki; Masaki Takata; Satoshi Wada;

  • 作者单位

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

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

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

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

    Department of Materials Science, Shimane University, Matsue 690-8504, Japan;

    Department of Materials Science, Shimane University, Matsue 690-8504, Japan;

    RIKEN SPring-8 Center, Sayo, Hyogo 679-5148, Japan;

    RIKEN SPring-8 Center, Sayo, Hyogo 679-5148, Japan;

    Interdisciplinary Graduate School of Medicine and Engineering, University of Yamanashi, Kofu 400-8510, Japan;

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