Intrinsic dynamics of the electric-field-induced phase switching in antiferroelectric PbZrO3 ultrathin films

doi:10.1103/PhysRevB.98.054107

Title: Intrinsic dynamics of the electric-field-induced phase switching in antiferroelectric ${PbZrO}_{3}$ ultrathin films

Abstract

Antiferroelectric ultrathin PbZrO3 films can exhibit both ferroelectric and antiferroelectric behavior depending on the thickness. We use first-principles-based nanoscopic simulations to investigate the intrinsic high-frequency dynamics of the electric-field-induced phase switching in such films which so far remains unknown. Here in this comprehensive study we report (i) the size and frequency evolution of the polarization response to the electric field;(ii)the intrinsic time for the phase switching; (iii) detailed comparison between the polarization reversal in the films with ferroelectric and antiferroelectric behavior; (iv) dynamics of the antiferroelectric and antiferrodistortive order parameters; (v) nanoscopic mechanism responsible for the phase switching. The nanoscopic insight leads to the prediction of the existence of two possible scenarios for the antipolar-polar phase switching depending on the mutual orientation of the antiferroelectric order parameter and the electric field. The two scenarios have different dynamical fingerprints. The polar-antipolar phase switching is found to be assisted by the formation of a nonpolar phase. Computational data indicate that the phase switching time is only fractions of nanoseconds for the polar-polar phase switching in ferroelectric films and polar-antipolar phase switching in antiferroelectric films. The antipolar-polar phase switching in antiferroelectric films is just a bit slower and takes the order of nanosecond.more »« less

Authors:

^[1];

^[1]

Univ. of South Florida, Tampa, FL (United States). Dept. of Physics

Publication Date:: 2018-08-21

Research Org.:: Univ. of South Florida, Tampa, FL (United States). Dept. of Physics

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Contributing Org.:: USF Research Computing, sponsored in part by National Science Foundation (NSF) MRI CHE-1531590

OSTI Identifier:: 1465752

Alternate Identifier(s):: OSTI ID: 1465609

Grant/Contract Number:: SC0005245

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review B

Additional Journal Information:: Journal Volume: 98; Journal Issue: 5; Journal ID: ISSN 2469-9950

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 77 NANOSCIENCE AND NANOTECHNOLOGY; 36 MATERIALS SCIENCE; 32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATION; 25 ENERGY STORAGE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; Antiferroelectricity; Domains; Ferroelectricity; Order parameters; Ultra thin filmsl Molecular dynamicsl Metropolis algorithm; Phase transitions

Citation Formats


                    Fthenakis, Z. G., and Ponomareva, I. Intrinsic dynamics of the electric-field-induced phase switching in antiferroelectric PbZrO3 ultrathin films.  United States: N. p., 2018. 
        Web.  doi:10.1103/PhysRevB.98.054107.

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                    Fthenakis, Z. G., & Ponomareva, I. Intrinsic dynamics of the electric-field-induced phase switching in antiferroelectric PbZrO3 ultrathin films.  United States.  doi:10.1103/PhysRevB.98.054107.

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                    Fthenakis, Z. G., and Ponomareva, I. Tue .  
        "Intrinsic dynamics of the electric-field-induced phase switching in antiferroelectric PbZrO3 ultrathin films".  United States.  doi:10.1103/PhysRevB.98.054107.  https://www.osti.gov/servlets/purl/1465752.

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@article{osti_1465752,

  title        = {Intrinsic dynamics of the electric-field-induced phase switching in antiferroelectric PbZrO3 ultrathin films},

  author       = {Fthenakis, Z. G. and Ponomareva, I.},

  abstractNote = {Antiferroelectric ultrathin PbZrO3 films can exhibit both ferroelectric and antiferroelectric behavior depending on the thickness. We use first-principles-based nanoscopic simulations to investigate the intrinsic high-frequency dynamics of the electric-field-induced phase switching in such films which so far remains unknown. Here in this comprehensive study we report (i) the size and frequency evolution of the polarization response to the electric field;(ii)the intrinsic time for the phase switching; (iii) detailed comparison between the polarization reversal in the films with ferroelectric and antiferroelectric behavior; (iv) dynamics of the antiferroelectric and antiferrodistortive order parameters; (v) nanoscopic mechanism responsible for the phase switching. The nanoscopic insight leads to the prediction of the existence of two possible scenarios for the antipolar-polar phase switching depending on the mutual orientation of the antiferroelectric order parameter and the electric field. The two scenarios have different dynamical fingerprints. The polar-antipolar phase switching is found to be assisted by the formation of a nonpolar phase. Computational data indicate that the phase switching time is only fractions of nanoseconds for the polar-polar phase switching in ferroelectric films and polar-antipolar phase switching in antiferroelectric films. The antipolar-polar phase switching in antiferroelectric films is just a bit slower and takes the order of nanosecond. Under nonequilibrium conditions we find formation of antiferroelectric and antiferrodistortive nanodomains and coexistence of polar and antipolar order parameters.},

  doi          = {10.1103/PhysRevB.98.054107},

  journal      = {Physical Review B},

  number       = 5,

  volume       = 98,

  place        = {United States},

  year         = {2018},

  month        = {8}

}

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Title: Intrinsic dynamics of the electric-field-induced phase switching in antiferroelectric PbZrO 3 ultrathin films

Abstract

Citation Formats

Dynamic hysteresis and scaling behavior in epitaxial antiferroelectric film journal, June 2015

Antiferroelectric polarization switching and dynamic scaling of energy storage: A Monte Carlo simulation journal, May 2016

Electrocaloric effect in PbZrO3 thin films with antiferroelectric-ferroelectric phase competition journal, March 2017

Charge release of lanthanum-doped lead zirconate titanate stannate antiferroelectric thin films journal, February 1998

Growth, microstructure, and ferroelectric properties of Pb(Zr0.4Ti0.6)O3∕PbZrO3 superlattices prepared on SrTiO3 (100) substrates by pulsed laser deposition journal, March 2007

Intrinsic Ferroelectric Coercive Field journal, January 2000

Kinetics of ferroelectric switching in ultrathin films journal, September 2003

Antiferroelectric Thin Films: Giant Negative Electrocaloric Effect in Antiferroelectric La-Doped Pb(ZrTi)O 3 Thin Films Near Room Temperature (Adv. Mater. 20/2015) journal, May 2015

Scaling behavior of an antiferroelectric hysteresis loop journal, May 1997

Epitaxial strain stabilization of a ferroelectric phase in PbZrO 3 thin films journal, August 2011

Emergence of ferroelectricity in antiferroelectric nanostructures journal, April 2016

Antiferroelectric Thin-Film Capacitors with High Energy-Storage Densities, Low Energy Losses, and Fast Discharge Times journal, November 2015

Dynamics of antiferroelectric phase transition in PbZrO 3 journal, November 2017

Energy storage and polarization switching kinetics of (001)-oriented Pb 0.97 La 0.02 (Zr 0.95 Ti 0.05 )O 3 antiferroelectric thick films journal, March 2016

Finite-temperature properties of antiferroelectric PbZrO 3 from atomistic simulations journal, April 2015

A comprehensive review on the progress of lead zirconate-based antiferroelectric materials journal, June 2014

Electric field induced phase transition of antiferroelectric lead lanthanum zirconate titanate stannate ceramics journal, August 1997

Superlattices of PbZrO 3 and PbTiO 3 prepared by multi‐ion‐beam sputtering journal, January 1996

Non-Kolmogorov-Avrami switching kinetics in ferroelectric thin films journal, December 2002

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Competing polarization reversal mechanisms in ferroelectric nanowires journal, December 2012

Evaluation of discharge energy density of antiferroelectric ceramics for pulse capacitors journal, July 2016

Antiferroelectric Tunnel Junctions journal, May 2017

Critical Thickness for Antiferroelectricity in PbZrO 3 journal, August 2015

Atomistic treatment of depolarizing energy and field in ferroelectric nanostructures journal, October 2005

Title: Intrinsic dynamics of the electric-field-induced phase switching in antiferroelectric ${PbZrO}_{3}$ ultrathin films

Dynamic hysteresis and scaling behavior in epitaxial antiferroelectric film
journal, June 2015

Antiferroelectric polarization switching and dynamic scaling of energy storage: A Monte Carlo simulation
journal, May 2016

Electrocaloric effect in PbZrO3 thin films with antiferroelectric-ferroelectric phase competition
journal, March 2017

Charge release of lanthanum-doped lead zirconate titanate stannate antiferroelectric thin films
journal, February 1998

Growth, microstructure, and ferroelectric properties of Pb(Zr0.4Ti0.6)O3∕PbZrO3 superlattices prepared on SrTiO3 (100) substrates by pulsed laser deposition
journal, March 2007

Intrinsic Ferroelectric Coercive Field
journal, January 2000

Kinetics of ferroelectric switching in ultrathin films
journal, September 2003

Antiferroelectric Thin Films: Giant Negative Electrocaloric Effect in Antiferroelectric La-Doped Pb(ZrTi)O ₃ Thin Films Near Room Temperature (Adv. Mater. 20/2015)
journal, May 2015

Scaling behavior of an antiferroelectric hysteresis loop
journal, May 1997

Epitaxial strain stabilization of a ferroelectric phase in PbZrO $_{3}$ thin films
journal, August 2011

Emergence of ferroelectricity in antiferroelectric nanostructures
journal, April 2016

Antiferroelectric Thin-Film Capacitors with High Energy-Storage Densities, Low Energy Losses, and Fast Discharge Times
journal, November 2015

Dynamics of antiferroelectric phase transition in ${PbZrO}_{3}$
journal, November 2017

Energy storage and polarization switching kinetics of (001)-oriented Pb _0.97 La _0.02 (Zr _0.95 Ti _0.05 )O ₃ antiferroelectric thick films
journal, March 2016

Finite-temperature properties of antiferroelectric ${PbZrO}_{3}$ from atomistic simulations
journal, April 2015

A comprehensive review on the progress of lead zirconate-based antiferroelectric materials
journal, June 2014

Electric field induced phase transition of antiferroelectric lead lanthanum zirconate titanate stannate ceramics
journal, August 1997

Superlattices of PbZrO ₃ and PbTiO ₃ prepared by multi‐ion‐beam sputtering
journal, January 1996

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journal, December 2002

Dynamic Hysteresis and Scaling Behavior of Energy Density in Pb0.99Nb0.02[(Zr0.60Sn0.40)0.95Ti0.05]O3 Antiferroelectric Bulk Ceramics
journal, February 2012

Competing polarization reversal mechanisms in ferroelectric nanowires
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