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Title: Negative capacitance regime in ferroelectrics demystified from nonequilibrium molecular dynamics

Abstract

Negative capacitance regime in ferroelectrics is associated with the negative slope in the dependence of the polarization on electric field and is prohibited by the laws of equilibrium thermodynamics. Very recently, it developed into a controversial but very productive area with a promise for next generation low-power transistors. At least, in part, the controversies arise from the lack of direct experimental insight into the mechanism for such phenomena. Although the experimental insight is, indeed, challenging at present, we probe the effect in ferroelectric PbTiO3 bulk and a thin film with realistic first-principles-based nonequilibrium molecular dynamics simulations which model most closely experimental conditions. Here, the following insights emerge from the simulations: (i) the ferroelectric never enters the thermodynamically forbidden region even under extreme rates of electric-field application; (ii) the negative slope naturally arises when the compensating charge is either scarce or slowed down by the external circuitry; (iii) the negative slope is well controlled by the interplay between the applied step pulse field and the amount of the screening charge. The latter can be used to design the negative capacitance regime.

Authors:
ORCiD logo [1];  [1]
  1. University of South Florida, Tampa, FL (United States)
Publication Date:
Research Org.:
Univ. of South Florida, Tampa, FL (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1670159
Grant/Contract Number:  
SC0005245
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 102; Journal Issue: 13; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
Negative capacitance; molecular dynamics; ferroelectric nanostructure; capacitance; charge; dielectric properties; electric polarization; ferroelectricity

Citation Formats

Lynch, K. A., and Ponomareva, I. Negative capacitance regime in ferroelectrics demystified from nonequilibrium molecular dynamics. United States: N. p., 2020. Web. doi:10.1103/physrevb.102.134101.
Lynch, K. A., & Ponomareva, I. Negative capacitance regime in ferroelectrics demystified from nonequilibrium molecular dynamics. United States. doi:10.1103/physrevb.102.134101.
Lynch, K. A., and Ponomareva, I. Fri . "Negative capacitance regime in ferroelectrics demystified from nonequilibrium molecular dynamics". United States. doi:10.1103/physrevb.102.134101.
@article{osti_1670159,
title = {Negative capacitance regime in ferroelectrics demystified from nonequilibrium molecular dynamics},
author = {Lynch, K. A. and Ponomareva, I.},
abstractNote = {Negative capacitance regime in ferroelectrics is associated with the negative slope in the dependence of the polarization on electric field and is prohibited by the laws of equilibrium thermodynamics. Very recently, it developed into a controversial but very productive area with a promise for next generation low-power transistors. At least, in part, the controversies arise from the lack of direct experimental insight into the mechanism for such phenomena. Although the experimental insight is, indeed, challenging at present, we probe the effect in ferroelectric PbTiO3 bulk and a thin film with realistic first-principles-based nonequilibrium molecular dynamics simulations which model most closely experimental conditions. Here, the following insights emerge from the simulations: (i) the ferroelectric never enters the thermodynamically forbidden region even under extreme rates of electric-field application; (ii) the negative slope naturally arises when the compensating charge is either scarce or slowed down by the external circuitry; (iii) the negative slope is well controlled by the interplay between the applied step pulse field and the amount of the screening charge. The latter can be used to design the negative capacitance regime.},
doi = {10.1103/physrevb.102.134101},
journal = {Physical Review B},
number = 13,
volume = 102,
place = {United States},
year = {2020},
month = {10}
}

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