Insight into Pyroelectricity and Phase Transitions in Ferroelectrics from Nonequilibrium Approach: The Case of PbTiO3

Lynch, Kelli Ann; Meng, Tepie; Ponomareva, I.

doi:10.1002/adts.202200278

Title: Insight into Pyroelectricity and Phase Transitions in Ferroelectrics from Nonequilibrium Approach: The Case of PbTiO₃

Journal Article · 19 August 2022 · Advanced Theory and Simulations

DOI: https://doi.org/10.1002/adts.202200278 · OSTI ID:1889390

^[1]; Meng, Tepie ^[2];

^[2]

Univ. of South Florida, Tampa, FL (United States); University of South Florida
Univ. of South Florida, Tampa, FL (United States)

Computational methodology is proposed to simulate time dependent temperature variations via thermostat approach. Here, the methodology is applied to study pyroelectricity under nonequilibrium conditions in prototypical ferroelectric PbTiO₃. It is found that at room temperature the nonequilibrium effects in pyroelectricity begin manifesting above 1.0 THz and originate from the overlap with the intrinsic soft mode frequency. Therefore, the proposed computational methodology can be used to predict equilibrium pyroelectric response by choosing a frequency of temperature variation below the intrinsic polar mode frequencies for the material. Probing the dynamics of ferroelectric phase transition with the proposed methodology revealed that it takes about a nanosecond for the computational supercell to undergo phase transition. It is concluded that computational techniques capable of simulating picoseconds can be used to compute pyroelectric response from nonequilibrium dynamical approach while those that can reach nanoseconds are suitable for simulating phase transitions in ferroelectrics.

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Research Organization:: Univ. of South Florida, Tampa, FL (United States)

Sponsoring Organization:: USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0005245

OSTI ID:: 1889390

Journal Information:: Advanced Theory and Simulations, Journal Name: Advanced Theory and Simulations Journal Issue: 10 Vol. 5; ISSN 2513-0390

Publisher:: WileyCopyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
molecular dynamics
pyroelectricity

Title: Insight into Pyroelectricity and Phase Transitions in Ferroelectrics from Nonequilibrium Approach: The Case of PbTiO3

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Title: Insight into Pyroelectricity and Phase Transitions in Ferroelectrics from Nonequilibrium Approach: The Case of PbTiO₃