A First-Principles Study of the Ferroelectric Phase of AgNbO3

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概要

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• AgNbO3 has been reported to undergo an antiferroelectric--ferroelectric phase transition between two orthorhombic phases (labeled M2 and M1) on cooling below {\sim}340 K. However, the phase transition mechanism is still not well understood, with different space groups proposed for the structure on the basis of different experimental techniques. Here, we report the first-principles calculations of low-temperature phases of AgNbO3 using the projector augmented wave method based on the density functional theory. The calculated phonon dispersion curve for the antiferroelectric Pbcm structure shows that no soft mode is evident over all wave vectors, indicating that the structure is dynamically stable. The M2--M1 transition of AgNbO3 thus cannot be explained on the basis of these results. Further calculations are needed to uncover the precise phase transition mechanism for this compound.

• 2012-09-25

著者

• Kuwabara Akihide

  Nanostructures Research Laboratory Japan Fine Ceramics Center

• FISHER Craig

  Nanostructures Research Laboratory, Japan Fine Ceramics Center

• MORIWAKE Hiroki

  Nanostructures Research Laboratory, Japan Fine Ceramics Center

• Fisher Craig

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

• Fu Desheng

  Division of Global Research Leaders, Shizuoka University, Hamamatsu 432-8561, Japan

• Moriwake Hiroki

  Nanostructure Research Laboratory, Japan Fine Ceramics Center, Nagoya 456-8587, Japan

• Moriwake Hiroki

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

• Kuwabara Akihide

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

• Kuwabara Akihide

  Nanostructure Research Laboratory, Japan Fine Ceramics Center, Nagoya 456-8587, Japan

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