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Title: Unusual soft mode dynamics in ferroelectric PbTiO 3, nanowire under different mechanical boundary conditions

Here, first-principles-based atomistic simulations are used to investigate equilibrium phases and soft mode dynamics in ultrathin ferroelectric PbTiO 3 nanowire with poor surface charge compensation subjected to a wide range of mechanical boundary conditions. The presence of the depolarizing field along the nanowire's transverse directions leads to the appearance of a unique high-frequency hard phonon mode that can be used to characterize electrical boundary conditions. This mode is insensitive to the mechanical load. Hydrostatic pressure was found to significantly influence the Curie point and ferroelectric soft modes in the nanowire. Uniaxial stress applied either along axial or transverse nanowire's direction is capable of inducing polydomain flux-closure phases that have a unique ``dynamical" fingerprint. In such phases the modes that originate from the soft modes of bulk PbTiO 3 become hard, which could open a way to potential identification of such nanodomain phases. In all cases, uniaxial stress significantly increases Curie temperature.
Authors:
 [1] ;  [1]
  1. Univ. of South Florida, Tampa, FL (United States)
Publication Date:
Grant/Contract Number:
SC0005245
Type:
Accepted Manuscript
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 122; Journal Issue: 21; Journal ID: ISSN 0021-8979
Publisher:
American Institute of Physics (AIP)
Research Org:
Univ. of South Florida, Tampa, FL (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
OSTI Identifier:
1409177
Alternate Identifier(s):
OSTI ID: 1411984

Herchig, Ryan, and Ponomareva, Inna. Unusual soft mode dynamics in ferroelectric PbTiO3, nanowire under different mechanical boundary conditions. United States: N. p., Web. doi:10.1063/1.5003630.
Herchig, Ryan, & Ponomareva, Inna. Unusual soft mode dynamics in ferroelectric PbTiO3, nanowire under different mechanical boundary conditions. United States. doi:10.1063/1.5003630.
Herchig, Ryan, and Ponomareva, Inna. 2017. "Unusual soft mode dynamics in ferroelectric PbTiO3, nanowire under different mechanical boundary conditions". United States. doi:10.1063/1.5003630. https://www.osti.gov/servlets/purl/1409177.
@article{osti_1409177,
title = {Unusual soft mode dynamics in ferroelectric PbTiO3, nanowire under different mechanical boundary conditions},
author = {Herchig, Ryan and Ponomareva, Inna},
abstractNote = {Here, first-principles-based atomistic simulations are used to investigate equilibrium phases and soft mode dynamics in ultrathin ferroelectric PbTiO3 nanowire with poor surface charge compensation subjected to a wide range of mechanical boundary conditions. The presence of the depolarizing field along the nanowire's transverse directions leads to the appearance of a unique high-frequency hard phonon mode that can be used to characterize electrical boundary conditions. This mode is insensitive to the mechanical load. Hydrostatic pressure was found to significantly influence the Curie point and ferroelectric soft modes in the nanowire. Uniaxial stress applied either along axial or transverse nanowire's direction is capable of inducing polydomain flux-closure phases that have a unique ``dynamical" fingerprint. In such phases the modes that originate from the soft modes of bulk PbTiO3 become hard, which could open a way to potential identification of such nanodomain phases. In all cases, uniaxial stress significantly increases Curie temperature.},
doi = {10.1063/1.5003630},
journal = {Journal of Applied Physics},
number = 21,
volume = 122,
place = {United States},
year = {2017},
month = {12}
}

Works referenced in this record:

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journal, June 2004
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Stabilization of Monodomain Polarization in Ultrathin PbTiO 3 Films
journal, March 2006

Microscopic model of ferroelectricity in stress-free PbTiO3 ultrathin films
journal, May 2000
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