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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 » Under nonequilibrium conditions we find formation of antiferroelectric and antiferrodistortive nanodomains and coexistence of polar and antipolar order parameters.« less

Authors:
ORCiD logo [1]; ORCiD logo [1]
  1. Univ. of South Florida, Tampa, FL (United States). Dept. of Physics
Publication Date:
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:
Journal Article: 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.
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.
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.
@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},
issn = {2469-9950},
number = 5,
volume = 98,
place = {United States},
year = {2018},
month = {8}
}

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