Phase-field modeling of chemical control of polarization stability and switching dynamics in ferroelectric thin films

Cao, Ye; Kalinin, Sergei V.

doi:10.1103/PhysRevB.94.235444

Title: Phase-field modeling of chemical control of polarization stability and switching dynamics in ferroelectric thin films

Journal Article · Thu Dec 15 00:00:00 EST 2016 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.94.235444· OSTI ID:1376341

^[1]; Kalinin, Sergei V. ^[1]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Phase-field simulation (PFS) has revolutionized the understanding of domain structure and switching behavior in ferroelectric thin films and ceramics. Generally, PFS is based on the solution of (a set of) Landau-Ginzburg-Devonshire equations for a defined order parameter field(s) under physical boundary conditions (BCs) of fixed potential or charge. While well matched to the interfaces in bulk materials and devices, these BCs are generally not applicable to free ferroelectric surfaces. Here, we developed a self-consistent phase-field model with BCs based on electrochemical equilibria. We chose Pb(Zr_0.2Ti_0.8)O₃ ultrathin film consisting of (001) oriented single tetragonal domain (P_z) as a model system and systematically studied the effects of oxygen partial pressure, temperature, and surface ions on the ferroelectric state and compared it with the case of complete screening. We have further explored the polarization switching induced by the oxygen partial pressure and observed pronounced size effect induced by chemical screening. Finally, our paper thus helps to understand the emergent phenomena in ferroelectric thin films brought about by the electrochemical ionic surface compensations.

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Research Organization:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

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

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1376341

Alternate ID(s):: OSTI ID: 1338090

Journal Information:: Physical Review B, Vol. 94, Issue 23; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 21 works

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Ferroelectric or non-ferroelectric: Why so many materials exhibit “ferroelectricity” on the nanoscale Vasudevan, Rama K.; Balke, Nina; Maksymovych, Peter Applied Physics Reviews, Vol. 4, Issue 2 https://doi.org/10.1063/1.4979015	journal	June 2017
Ferroelectric system dynamics simulated by a second-order Landau model Richman, Michael S.; Rulis, Paul; Caruso, Anthony N. Journal of Applied Physics, Vol. 122, Issue 9 https://doi.org/10.1063/1.5000139	journal	September 2017
Phase-field simulations of surface charge-induced polarization switching Liu, Di; Zhao, Ru; Jafri, Hasnain Mehdi Applied Physics Letters, Vol. 114, Issue 11 https://doi.org/10.1063/1.5083126	journal	March 2019
Real-time studies of ferroelectric domain switching: a review Li, Linze; Xie, Lin; Pan, Xiaoqing Reports on Progress in Physics, Vol. 82, Issue 12 https://doi.org/10.1088/1361-6633/ab28de	journal	November 2019
Ferroelectric or non-ferroelectric: why so many materials exhibit ferroelectricity on the nanoscale Vasudevan, Rama K.; Balke, Nina; Maksymovych, Peter arXiv https://doi.org/10.48550/arxiv.1701.01128	preprint	January 2017

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