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Title: Topological phase transformations and intrinsic size effects in ferroelectric nanoparticles

Abstract

Here, composite materials comprised of ferroelectric nanoparticles in a dielectric matrix are being actively investigated for a variety of functional properties attractive for a wide range of novel electronic and energy harvesting devices. However, the dependence of these functionalities on shapes, sizes, orientation and mutual arrangement of ferroelectric particles is currently not fully understood. In this study, we utilize a time-dependent Ginzburg-Landau approach combined with coupled-physics finite-element-method based simulations to elucidate the behavior of polarization in isolated spherical PbTiO 3 or BaTiO 3 nanoparticles embedded in a dielectric medium, including air. The equilibrium polarization topology is strongly affected by particle diameter, as well as the choice of inclusion and matrix materials, with monodomain, vortex-like and multidomain patterns emerging for various combinations of size and materials parameters. This leads to radically different polarization vs electric field responses, resulting in highly tunable size-dependent dielectric properties that should be possible to observe experimentally. Our calculations show that there is a critical particle size below which ferroelectricity vanishes. For the PbTiO 3 particle, this size is 2 and 3.4 nm, respectively, for high- and low-permittivity media. For the BaTiO 3 particle, it is ~3.6 nm regardless of the medium dielectric strength.

Authors:
 [1];  [1];  [2];  [1];  [1];  [3]
  1. Univ. of Connecticut, Storrs, CT (United States)
  2. Northwestern Univ., Evanston, IL (United States)
  3. Northwestern Univ., Evanston, IL (United States); Argonne National Lab. (ANL), Lemont, IL (United States)
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1352530
Grant/Contract Number:  
AC02-06CH11357
Resource Type:
Accepted Manuscript
Journal Name:
Nanoscale
Additional Journal Information:
Journal Volume: 9; Journal Issue: 4; Journal ID: ISSN 2040-3364
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Mangeri, John, Espinal, Yomery, Jokisaari, Andrea M., Alpay, S. Pamir, Nakhmanson, Serge, and Heinonen, Olle G. Topological phase transformations and intrinsic size effects in ferroelectric nanoparticles. United States: N. p., 2017. Web. doi:10.1039/C6NR09111C.
Mangeri, John, Espinal, Yomery, Jokisaari, Andrea M., Alpay, S. Pamir, Nakhmanson, Serge, & Heinonen, Olle G. Topological phase transformations and intrinsic size effects in ferroelectric nanoparticles. United States. doi:10.1039/C6NR09111C.
Mangeri, John, Espinal, Yomery, Jokisaari, Andrea M., Alpay, S. Pamir, Nakhmanson, Serge, and Heinonen, Olle G. Fri . "Topological phase transformations and intrinsic size effects in ferroelectric nanoparticles". United States. doi:10.1039/C6NR09111C. https://www.osti.gov/servlets/purl/1352530.
@article{osti_1352530,
title = {Topological phase transformations and intrinsic size effects in ferroelectric nanoparticles},
author = {Mangeri, John and Espinal, Yomery and Jokisaari, Andrea M. and Alpay, S. Pamir and Nakhmanson, Serge and Heinonen, Olle G.},
abstractNote = {Here, composite materials comprised of ferroelectric nanoparticles in a dielectric matrix are being actively investigated for a variety of functional properties attractive for a wide range of novel electronic and energy harvesting devices. However, the dependence of these functionalities on shapes, sizes, orientation and mutual arrangement of ferroelectric particles is currently not fully understood. In this study, we utilize a time-dependent Ginzburg-Landau approach combined with coupled-physics finite-element-method based simulations to elucidate the behavior of polarization in isolated spherical PbTiO3 or BaTiO3 nanoparticles embedded in a dielectric medium, including air. The equilibrium polarization topology is strongly affected by particle diameter, as well as the choice of inclusion and matrix materials, with monodomain, vortex-like and multidomain patterns emerging for various combinations of size and materials parameters. This leads to radically different polarization vs electric field responses, resulting in highly tunable size-dependent dielectric properties that should be possible to observe experimentally. Our calculations show that there is a critical particle size below which ferroelectricity vanishes. For the PbTiO3 particle, this size is 2 and 3.4 nm, respectively, for high- and low-permittivity media. For the BaTiO3 particle, it is ~3.6 nm regardless of the medium dielectric strength.},
doi = {10.1039/C6NR09111C},
journal = {Nanoscale},
number = 4,
volume = 9,
place = {United States},
year = {2017},
month = {1}
}

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