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First-Principles Study of Point Defect Formation in AgNbO_3

机译：AgNbO_3中点缺陷形成的第一性原理研究

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AgNbO_3 exhibits an antiferroelectric phase transition to the orthorhombic Pbcm phase at ～626 K. At room temperature it exhibits ferroelectric behavior with a large spontaneous polarization. However, the ferroelectric structure is still not well understood, with different groups reporting it to have Pbcm symmetry, with its ferroelectricity attributed to local symmetry breaking and/or a defective structure, while others propose space group Pmc2_1 on the basis of converged beam electron diffraction and neutron and X-ray diffraction results. Here, we report first-principles calculations of point defect formation in AgNbC>3 using the projector augmented wave method within the density functional theory. Our calculations reveal that the material should contain abundant [2V_(Ag)' + Vo~(**)]~x complexes (i.e., two Ag vacancies charge compensated by formation of an O vacancy) in AgNbO_3 crystals. We show that the presence of this defect complex in an antiferroelectric Pbcm matrix could act as the origin of the weak ferroelectricity in AgNbO_3.
机译：在〜626 K时，AgNbO_3呈现出反铁电相转变为正交晶的Pbcm相。在室温下，AgNbO_3具有强自发极化的铁电行为。然而，铁电结构仍未得到很好的理解，不同的研究小组报告它具有Pbcm对称性，其铁电性归因于局部对称性破坏和/或结构缺陷，而其他人则基于会聚束电子衍射提出了空间群Pmc2_1以及中子和X射线衍射结果。在这里，我们报告在密度泛函理论内使用投影仪增强波方法计算AgNbC> 3中点缺陷形成的第一性原理。我们的计算表明，该材料应在AgNbO_3晶体中包含大量的[2V_（Ag）'+ Vo〜（**）]〜x络合物（即两个Ag空位，通过形成O空位来补偿电荷）。我们表明，在反铁电的Pbcm基质中该缺陷复合物的存在可以充当AgNbO_3中弱铁电的起源。

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  • 来源
    《Japanese journal of applied physics》 |2013年第9issue2期|09KF08.1-09KF08.5|共5页
  • 作者

    Hiroki Moriwake; Craig A. J. Fisher; Akihide Kuwabara; Desheng Fu;

  • 作者单位

    Nanostructures Research Laboratory, Japan Fine Ceramics Center, Nagoya 456-8587, Japan;

    Nanostructures Research Laboratory, Japan Fine Ceramics Center, Nagoya 456-8587, Japan;

    Nanostructures Research Laboratory, Japan Fine Ceramics Center, Nagoya 456-8587, Japan;

    Department of Electronics and Materials Sciences, Shizuoka University, Hamamatsu 432-8561, Japan;

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