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Title: Superlattice-induced ferroelectricity in charge-ordered La 1/3 Sr 2/3 FeO 3

Abstract

Charge-order–driven ferroelectrics are an emerging class of functional materials, distinct from conventional ferroelectrics, where electron-dominated switching can occur at high frequency. Despite their promise, only a few systems exhibiting this behavior have been experimentally realized thus far, motivating the need for new materials. In this work, we use density-functional theory to study the effect of artificial structuring on mixed-valence solid-solution La1/3Sr2/3FeO3 (LSFO), a system well studied experimentally. Our calculations show that A-site cation (111)-layered LSFO exhibits a ferroelectric charge-ordered phase in which inversion symmetry is broken by changing the registry of the charge order with respect to the superlattice layering. The phase is energetically degenerate with a ground-state centrosymmetric phase, and the computed switching polarization is 39 μC/cm2, a significant value arising from electron transfer between FeO6 octahedra. Overall, our calculations reveal that artificial structuring of LSFO and other mixed valence oxides with robust charge ordering in the solid solution phase can lead to charge-order–induced ferroelectricity.

Authors:
; ;
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES), Materials Sciences & Engineering Division; Institute for Basic Science in Korea; US Office of Naval Research (ONR)
OSTI Identifier:
1574027
Alternate Identifier(s):
OSTI ID: 1676370
Grant/Contract Number:  
AC02-05-CH11231; AC02-05CH11231; N00014-17-1-2770; BS-R009-D1
Resource Type:
Published Article
Journal Name:
Proceedings of the National Academy of Sciences of the United States of America
Additional Journal Information:
Journal Name: Proceedings of the National Academy of Sciences of the United States of America Journal Volume: 116 Journal Issue: 48; Journal ID: ISSN 0027-8424
Publisher:
National Academy of Sciences
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; ferroelectricity; density-functional theory; perovskite-oxide superlattices; charge ordering

Citation Formats

Park, Se Young, Rabe, Karin M., and Neaton, Jeffrey B. Superlattice-induced ferroelectricity in charge-ordered La 1/3 Sr 2/3 FeO 3. United States: N. p., 2019. Web. doi:10.1073/pnas.1906513116.
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Park, Se Young, Rabe, Karin M., & Neaton, Jeffrey B. Superlattice-induced ferroelectricity in charge-ordered La 1/3 Sr 2/3 FeO 3. United States. https://doi.org/10.1073/pnas.1906513116
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Park, Se Young, Rabe, Karin M., and Neaton, Jeffrey B. Mon . "Superlattice-induced ferroelectricity in charge-ordered La 1/3 Sr 2/3 FeO 3". United States. https://doi.org/10.1073/pnas.1906513116.
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@article{osti_1574027,
title = {Superlattice-induced ferroelectricity in charge-ordered La 1/3 Sr 2/3 FeO 3},
author = {Park, Se Young and Rabe, Karin M. and Neaton, Jeffrey B.},
abstractNote = {Charge-order–driven ferroelectrics are an emerging class of functional materials, distinct from conventional ferroelectrics, where electron-dominated switching can occur at high frequency. Despite their promise, only a few systems exhibiting this behavior have been experimentally realized thus far, motivating the need for new materials. In this work, we use density-functional theory to study the effect of artificial structuring on mixed-valence solid-solution La1/3Sr2/3FeO3 (LSFO), a system well studied experimentally. Our calculations show that A-site cation (111)-layered LSFO exhibits a ferroelectric charge-ordered phase in which inversion symmetry is broken by changing the registry of the charge order with respect to the superlattice layering. The phase is energetically degenerate with a ground-state centrosymmetric phase, and the computed switching polarization is 39 μC/cm2, a significant value arising from electron transfer between FeO6 octahedra. Overall, our calculations reveal that artificial structuring of LSFO and other mixed valence oxides with robust charge ordering in the solid solution phase can lead to charge-order–induced ferroelectricity.},
doi = {10.1073/pnas.1906513116},
journal = {Proceedings of the National Academy of Sciences of the United States of America},
number = 48,
volume = 116,
place = {United States},
year = {2019},
month = {11}
}
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https://doi.org/10.1073/pnas.1906513116
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