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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. Here, we use density-functional theory to study the effect of artificial structuring on mixed-valence solid-solution La 1/3 Sr 2/3 FeO 3 (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/ c m 2 , a significant value arising from electron transfer between F e O 6 octahedra. 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:
Sponsoring Org.:
USDOE
OSTI Identifier:
1574027
Grant/Contract Number:  
AC02-05-CH11231: Materials Project program KC23MP
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:
Proceedings of the National Academy of Sciences
Country of Publication:
United States
Language:
English

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.
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. doi:10.1073/pnas.1906513116.
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. doi:10.1073/pnas.1906513116.
@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. Here, we use density-functional theory to study the effect of artificial structuring on mixed-valence solid-solution La 1/3 Sr 2/3 FeO 3 (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/ c m 2 , a significant value arising from electron transfer between F e O 6 octahedra. 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}
}

Journal Article:
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DOI: 10.1073/pnas.1906513116

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