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

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.

References in corpus (1)

• First principles investigation of ferroelectricity in epitaxially strained Pb${}_2$TiO${}_4$

Cited by in corpus (5)

• Aperiodic topological order in the domain configurations of functional materials
• Persistent spin helix in Rashba-Dresselhaus ferroelectric CsBiNb2O7
• Octahedral tilting and ferroelectricity in RbANb2O7 (A = Bi, Nd) from first principles
• Ferroelectricity of Dion-Jacobson layered perovskites CsNdNb${}_2$O${}_7$ and RbNdNb${}_2$O${}_7$
• Revival of Layered Ferroelectrics in Thin Films