Origin of band gaps in 3d perovskite oxides

It is often stated that first principles studies of transition metal oxides require dynamically correlated methods to correctly produce gap formation, magnetism and structural distortions. Varignon et al. show instead that static correlations are sufficient to capture these features in the ABO3 oxid...

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Main Authors:	Julien Varignon, Manuel Bibes, Alex Zunger
Format:	article
Language:	EN
Published:	Nature Portfolio 2019
Subjects:	Science Q
Online Access:	https://doaj.org/article/edf6227bb8c940acb12c29239ecc61f8
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id	oai:doaj.org-article:edf6227bb8c940acb12c29239ecc61f8
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spelling	oai:doaj.org-article:edf6227bb8c940acb12c29239ecc61f82021-12-02T14:40:17ZOrigin of band gaps in 3d perovskite oxides10.1038/s41467-019-09698-62041-1723https://doaj.org/article/edf6227bb8c940acb12c29239ecc61f82019-04-01T00:00:00Zhttps://doi.org/10.1038/s41467-019-09698-6https://doaj.org/toc/2041-1723It is often stated that first principles studies of transition metal oxides require dynamically correlated methods to correctly produce gap formation, magnetism and structural distortions. Varignon et al. show instead that static correlations are sufficient to capture these features in the ABO3 oxide series.Julien VarignonManuel BibesAlex ZungerNature PortfolioarticleScienceQENNature Communications, Vol 10, Iss 1, Pp 1-11 (2019)
institution	DOAJ
collection	DOAJ
language	EN
topic	Science Q
spellingShingle	Science Q Julien Varignon Manuel Bibes Alex Zunger Origin of band gaps in 3d perovskite oxides
description	It is often stated that first principles studies of transition metal oxides require dynamically correlated methods to correctly produce gap formation, magnetism and structural distortions. Varignon et al. show instead that static correlations are sufficient to capture these features in the ABO3 oxide series.
format	article
author	Julien Varignon Manuel Bibes Alex Zunger
author_facet	Julien Varignon Manuel Bibes Alex Zunger
author_sort	Julien Varignon
title	Origin of band gaps in 3d perovskite oxides
title_short	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_sort	origin of band gaps in 3d perovskite oxides
publisher	Nature Portfolio
publishDate	2019
url	https://doaj.org/article/edf6227bb8c940acb12c29239ecc61f8
work_keys_str_mv	AT julienvarignon originofbandgapsin3dperovskiteoxides AT manuelbibes originofbandgapsin3dperovskiteoxides AT alexzunger originofbandgapsin3dperovskiteoxides
_version_	1718390393008029696

Origin of band gaps in 3d perovskite oxides

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