Permittivity boosting by induced strain from local doping in titanates from first principles

We examine the effect of isovalent substitutions and co-doping on the ionic dielectric constant of paraelectric titanates (perovskite, Ruddlesden-Popper phases, and rutile) using density functional perturbation theory. Substitutions increase the ionic dielectric constant of the prototype structures,...

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Autores principales: Kutana, Alex, Shimano, Yuho, Asahi, Ryoji
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9992386/
https://www.ncbi.nlm.nih.gov/pubmed/36882507
http://dx.doi.org/10.1038/s41598-023-30965-6
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author Kutana, Alex
Shimano, Yuho
Asahi, Ryoji
author_facet Kutana, Alex
Shimano, Yuho
Asahi, Ryoji
author_sort Kutana, Alex
collection PubMed
description We examine the effect of isovalent substitutions and co-doping on the ionic dielectric constant of paraelectric titanates (perovskite, Ruddlesden-Popper phases, and rutile) using density functional perturbation theory. Substitutions increase the ionic dielectric constant of the prototype structures, and new dynamically stable structures with ε(ion) ~ 10(2)–10(4) are reported and analyzed. The boosting of ionic permittivity is attributed to local defect-induced strain, and maximum Ti–O bond length is proposed as a descriptor. The Ti–O phonon mode that is responsible for the large dielectric constant can be tuned by a local strain and symmetry lowering from substitutions. Our findings help explain the recently observed colossal permittivity in co-doped rutile, attributing its intrinsic permittivity boosting solely to the lattice polarization mechanism, without the need to invoke other mechanisms. Finally, we identify new perovskite- and rutile-based systems that can potentially display colossal permittivity.
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spelling pubmed-99923862023-03-09 Permittivity boosting by induced strain from local doping in titanates from first principles Kutana, Alex Shimano, Yuho Asahi, Ryoji Sci Rep Article We examine the effect of isovalent substitutions and co-doping on the ionic dielectric constant of paraelectric titanates (perovskite, Ruddlesden-Popper phases, and rutile) using density functional perturbation theory. Substitutions increase the ionic dielectric constant of the prototype structures, and new dynamically stable structures with ε(ion) ~ 10(2)–10(4) are reported and analyzed. The boosting of ionic permittivity is attributed to local defect-induced strain, and maximum Ti–O bond length is proposed as a descriptor. The Ti–O phonon mode that is responsible for the large dielectric constant can be tuned by a local strain and symmetry lowering from substitutions. Our findings help explain the recently observed colossal permittivity in co-doped rutile, attributing its intrinsic permittivity boosting solely to the lattice polarization mechanism, without the need to invoke other mechanisms. Finally, we identify new perovskite- and rutile-based systems that can potentially display colossal permittivity. Nature Publishing Group UK 2023-03-07 /pmc/articles/PMC9992386/ /pubmed/36882507 http://dx.doi.org/10.1038/s41598-023-30965-6 Text en © The Author(s) 2023 https://creativecommons.org/licenses/by/4.0/Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/ (https://creativecommons.org/licenses/by/4.0/) .
spellingShingle Article
Kutana, Alex
Shimano, Yuho
Asahi, Ryoji
Permittivity boosting by induced strain from local doping in titanates from first principles
title Permittivity boosting by induced strain from local doping in titanates from first principles
title_full Permittivity boosting by induced strain from local doping in titanates from first principles
title_fullStr Permittivity boosting by induced strain from local doping in titanates from first principles
title_full_unstemmed Permittivity boosting by induced strain from local doping in titanates from first principles
title_short Permittivity boosting by induced strain from local doping in titanates from first principles
title_sort permittivity boosting by induced strain from local doping in titanates from first principles
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9992386/
https://www.ncbi.nlm.nih.gov/pubmed/36882507
http://dx.doi.org/10.1038/s41598-023-30965-6
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