Ferroelectricity in the Dion-Jacobson CsBiNb 2O 7 from first principles

Craig J. Fennie; Karin M. Rabe

doi:10.1063/1.2218040

Ferroelectricity in the Dion-Jacobson CsBiNb ₂O ₇ from first principles

Craig J. Fennie, Karin M. Rabe

School of Arts and Sciences, Physics & Astronomy

Research output: Contribution to journal › Article › peer-review

25 Scopus citations

Abstract

We have studied ferroelectricity in Dion-Jacobson CsBiNb ₂O 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 ₂O ₇ is a ferroelectric with a polarization of P _s=40 μC cm ^-2. We propose further experiments to clarify this point.

Original language	English (US)
Article number	262902
Journal	Applied Physics Letters
Volume	88
Issue number	26
DOIs	https://doi.org/10.1063/1.2218040
State	Published - 2006

All Science Journal Classification (ASJC) codes

Physics and Astronomy (miscellaneous)

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10.1063/1.2218040

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title = "Ferroelectricity in the Dion-Jacobson CsBiNb 2O 7 from first principles",

abstract = "We have studied ferroelectricity in Dion-Jacobson CsBiNb 2O 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 2O 7 is a ferroelectric with a polarization of P s=40 μC cm -2. We propose further experiments to clarify this point.",

author = "Fennie, {Craig J.} and Rabe, {Karin M.}",

note = "Funding Information: Useful discussions with Ram Seshadri and D. H. Vanderbilt are acknowledged. This work was supported by NSF-NIRT Grant No. DMR-0103354. One of the authors (C.J.F.) acknowledges the support of Bell Labs and Rutgers University. ",

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T1 - Ferroelectricity in the Dion-Jacobson CsBiNb 2O 7 from first principles

AU - Fennie, Craig J.

AU - Rabe, Karin M.

N1 - Funding Information: Useful discussions with Ram Seshadri and D. H. Vanderbilt are acknowledged. This work was supported by NSF-NIRT Grant No. DMR-0103354. One of the authors (C.J.F.) acknowledges the support of Bell Labs and Rutgers University.

PY - 2006

Y1 - 2006

N2 - We have studied ferroelectricity in Dion-Jacobson CsBiNb 2O 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 2O 7 is a ferroelectric with a polarization of P s=40 μC cm -2. We propose further experiments to clarify this point.

AB - We have studied ferroelectricity in Dion-Jacobson CsBiNb 2O 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 2O 7 is a ferroelectric with a polarization of P s=40 μC cm -2. We propose further experiments to clarify this point.

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JF - Applied Physics Letters

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ER -

Ferroelectricity in the Dion-Jacobson CsBiNb ₂O ₇ from first principles

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