Prediction of high strain polar phases in antiferroelectric PbZrO3 from multiscale approach
Abstract
PbZrO3 is regarded as the first antiferroelectric and currently under intense reexamination. We propose a multiscale approach that combines classical and first principles density functional theory based simulations to explore polar phases in this material. Application of this approach to PbZrO3 predicts three polar phases, none of which is the common $R3c$. The lowest energy polar phase - $Cc$ - is metastable at zero Kelvin but can be stabilized by application of electric field. Its structural and polarization response to the electric field is in good agreement with experimental data from the literature. The other two phases are $Ima2$ and $I4cm$ of orthorhombic and tetragonal symmetry, respectively, and predicted to stabilize at finite temperatures and under application of larger electric fields. These two phases exhibit very large strain which is of technological significance.
- Authors:
-
[1];
[2];
- Univ. of South Florida, Tampa, FL (United States)
- Georgia Inst. of Technology, Atlanta, GA (United States)
- Publication Date:
- Research Org.:
- Univ. of South Florida, Tampa, FL (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1658865
- Grant/Contract Number:
- SC0005245
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review B
- Additional Journal Information:
- Journal Volume: 102; Journal ID: ISSN 2469-9950
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
Citation Formats
Lisenkov, S., Yao, Yulian, Bassiri-Gharb, Nazanin, and Ponomareva, I. Prediction of high strain polar phases in antiferroelectric PbZrO3 from multiscale approach. United States: N. p., 2020.
Web. doi:10.1103/PhysRevB.102.104101.
Lisenkov, S., Yao, Yulian, Bassiri-Gharb, Nazanin, & Ponomareva, I. Prediction of high strain polar phases in antiferroelectric PbZrO3 from multiscale approach. United States. https://doi.org/10.1103/PhysRevB.102.104101
Lisenkov, S., Yao, Yulian, Bassiri-Gharb, Nazanin, and Ponomareva, I. Wed .
"Prediction of high strain polar phases in antiferroelectric PbZrO3 from multiscale approach". United States. https://doi.org/10.1103/PhysRevB.102.104101. https://www.osti.gov/servlets/purl/1658865.
@article{osti_1658865,
title = {Prediction of high strain polar phases in antiferroelectric PbZrO3 from multiscale approach},
author = {Lisenkov, S. and Yao, Yulian and Bassiri-Gharb, Nazanin and Ponomareva, I.},
abstractNote = {PbZrO3 is regarded as the first antiferroelectric and currently under intense reexamination. We propose a multiscale approach that combines classical and first principles density functional theory based simulations to explore polar phases in this material. Application of this approach to PbZrO3 predicts three polar phases, none of which is the common $R3c$. The lowest energy polar phase - $Cc$ - is metastable at zero Kelvin but can be stabilized by application of electric field. Its structural and polarization response to the electric field is in good agreement with experimental data from the literature. The other two phases are $Ima2$ and $I4cm$ of orthorhombic and tetragonal symmetry, respectively, and predicted to stabilize at finite temperatures and under application of larger electric fields. These two phases exhibit very large strain which is of technological significance.},
doi = {10.1103/PhysRevB.102.104101},
journal = {Physical Review B},
number = ,
volume = 102,
place = {United States},
year = {Wed Sep 09 00:00:00 EDT 2020},
month = {Wed Sep 09 00:00:00 EDT 2020}
}
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