Ferroelectricity in the Dion-Jacobson CsBiNb2O7 from first principles
Craig J. Fennie, Karin M. Rabe
Abstract
We have studied ferroelectricity in Dion-Jacobson CsBiNb2O7 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 CsBiNb2O7 is a ferroelectric with a polarization of Ps=40μC cm-2. We propose further experiments to clarify this point.
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