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

Craig J. Fennie; Karin M. Rabe

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

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arxiv cond-mat/0603140 v1 pith:GA2LG7QA submitted 2006-03-06 cond-mat.mtrl-sci

Craig J. Fennie , Karin M. Rabe This is my paper

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keywords csbinbdion-jacobsonenergyferroelectricityfirstprinciplesanalysisaround

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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$\mu$C cm$^{-2}$. We propose further experiments to clarify this point.

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