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Origin of band gaps in 3d perovskite oxides
With their broad range of properties, ABO(3) transition metal perovskite oxides have long served as a platform for device applications and as a testing bed for different condensed matter theories. Their insulating character and structural distortions are often ascribed to dynamical electronic correl...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Nature Publishing Group UK
2019
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6458163/ https://www.ncbi.nlm.nih.gov/pubmed/30971698 http://dx.doi.org/10.1038/s41467-019-09698-6 |
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author | Varignon, Julien Bibes, Manuel Zunger, Alex |
author_facet | Varignon, Julien Bibes, Manuel Zunger, Alex |
author_sort | Varignon, Julien |
collection | PubMed |
description | With their broad range of properties, ABO(3) transition metal perovskite oxides have long served as a platform for device applications and as a testing bed for different condensed matter theories. Their insulating character and structural distortions are often ascribed to dynamical electronic correlations within a universal, symmetry-conserving paradigm. This view restricts predictive theory to complex computational schemes, going beyond density functional theory (DFT). Here, we show that, if one allows symmetry-breaking energy-lowering crystal symmetry reductions and electronic instabilities within DFT, one successfully and systematically recovers the trends in the observed band gaps, magnetic moments, type of magnetic and crystallographic ground state, bond disproportionation and ligand hole effects, Mott vs. charge transfer insulator behaviors, and the amplitude of structural deformation modes including Jahn-Teller in low temperature spin-ordered and high temperature disordered paramagnetic phases. We then provide a classification of the four mechanisms of gap formation and establish DFT as a reliable base platform to study the ground state properties in complex oxides. |
format | Online Article Text |
id | pubmed-6458163 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2019 |
publisher | Nature Publishing Group UK |
record_format | MEDLINE/PubMed |
spelling | pubmed-64581632019-04-12 Origin of band gaps in 3d perovskite oxides Varignon, Julien Bibes, Manuel Zunger, Alex Nat Commun Article With their broad range of properties, ABO(3) transition metal perovskite oxides have long served as a platform for device applications and as a testing bed for different condensed matter theories. Their insulating character and structural distortions are often ascribed to dynamical electronic correlations within a universal, symmetry-conserving paradigm. This view restricts predictive theory to complex computational schemes, going beyond density functional theory (DFT). Here, we show that, if one allows symmetry-breaking energy-lowering crystal symmetry reductions and electronic instabilities within DFT, one successfully and systematically recovers the trends in the observed band gaps, magnetic moments, type of magnetic and crystallographic ground state, bond disproportionation and ligand hole effects, Mott vs. charge transfer insulator behaviors, and the amplitude of structural deformation modes including Jahn-Teller in low temperature spin-ordered and high temperature disordered paramagnetic phases. We then provide a classification of the four mechanisms of gap formation and establish DFT as a reliable base platform to study the ground state properties in complex oxides. Nature Publishing Group UK 2019-04-10 /pmc/articles/PMC6458163/ /pubmed/30971698 http://dx.doi.org/10.1038/s41467-019-09698-6 Text en © The Author(s) 2019 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 license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license 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 license, visit http://creativecommons.org/licenses/by/4.0/. |
spellingShingle | Article Varignon, Julien Bibes, Manuel Zunger, Alex Origin of band gaps in 3d perovskite oxides |
title | Origin of band gaps in 3d perovskite oxides |
title_full | Origin of band gaps in 3d perovskite oxides |
title_fullStr | Origin of band gaps in 3d perovskite oxides |
title_full_unstemmed | Origin of band gaps in 3d perovskite oxides |
title_short | Origin of band gaps in 3d perovskite oxides |
title_sort | origin of band gaps in 3d perovskite oxides |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6458163/ https://www.ncbi.nlm.nih.gov/pubmed/30971698 http://dx.doi.org/10.1038/s41467-019-09698-6 |
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