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Ferroelectricity in the Dion-Jacobson CsBiNb$_2$O$_7$ from first principles

Craig J. Fennie·Karin M. Rabe
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Abstract

We have studied ferroelectricity in Dion-Jacobson CsBiNb$_2$O$_7$ from first principles. Using group-theoretical analysis and first-principles density functional calculations of the total energy and phonons, we perform a systematic study of the energy surface around a paraelectric prototypic phase. Our results suggest that CsBiNb$_2$O$_7$ is a ferroelectric with a polarization of P$_s$=40$μ$C cm$^{-2}$. We propose further experiments to clarify this point.

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Craig J. Fennie, Karin M. Rabe. 2006-03-06. Ferroelectricity in the Dion-Jacobson CsBiNb$_2$O$_7$ from first principles. https://doi.org/10.1063/1.2218040

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