Localized electronic vacancy level and its effect on the properties of doped manganites

Abstract Oxygen vacancies are common to most metal oxides and usually play a crucial role in determining the properties of the host material. In this work, we perform ab initio calculations to study the influence of vacancies in doped manganites $$\text {La}_{(1-\text {x})} \text {Sr}_{\text {x}} \t...

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Autores principales:	Dilson Juan, Miguel Pruneda, Valeria Ferrari
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/c5de169bb1db4b8f9f78035de3618ce3
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spelling	oai:doaj.org-article:c5de169bb1db4b8f9f78035de3618ce32021-12-02T16:36:04ZLocalized electronic vacancy level and its effect on the properties of doped manganites10.1038/s41598-021-85945-52045-2322https://doaj.org/article/c5de169bb1db4b8f9f78035de3618ce32021-03-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-85945-5https://doaj.org/toc/2045-2322Abstract Oxygen vacancies are common to most metal oxides and usually play a crucial role in determining the properties of the host material. In this work, we perform ab initio calculations to study the influence of vacancies in doped manganites $$\text {La}_{(1-\text {x})} \text {Sr}_{\text {x}} \text {MnO}_{3}$$ La ( 1 - x ) Sr x MnO 3 , varying both the vacancy concentration and the chemical composition within the ferromagnetic-metallic range ( $$0.2\,<\,\text {x}\,<\,0.5$$ 0.2 < x < 0.5 ). We find that oxygen vacancies give rise to a localized electronic level and analyse the effects that the possible occupation of this defect state can have on the physical properties of the host. In particular, we observe a substantial reduction of the exchange energy that favors spin-flipped configurations (local antiferromagnetism), which correlate with the weakening of the double-exchange interaction, the deterioration of the metallicity, and the degradation of ferromagnetism in reduced samples. In agreement with previous studies, vacancies give rise to a lattice expansion when the defect level is unoccupied. However, our calculations suggest that under low Sr concentrations the defect level can be populated, which conversely results in a local reduction of the lattice parameter. Although the exact energy position of this defect level is sensitive to the details of the electronic interactions, we argue that it is not far from the Fermi energy for optimally doped manganites ( $$\text {x}\,\sim \,1/3$$ x ∼ 1 / 3 ), and thus its occupation could be tuned by controlling the number of available electrons, either with chemical doping or gating. Our results could have important implications for engineering the electronic properties of thin films in oxide compounds.Dilson JuanMiguel PrunedaValeria FerrariNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-11 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Dilson Juan Miguel Pruneda Valeria Ferrari Localized electronic vacancy level and its effect on the properties of doped manganites
description	Abstract Oxygen vacancies are common to most metal oxides and usually play a crucial role in determining the properties of the host material. In this work, we perform ab initio calculations to study the influence of vacancies in doped manganites $$\text {La}_{(1-\text {x})} \text {Sr}_{\text {x}} \text {MnO}_{3}$$ La ( 1 - x ) Sr x MnO 3 , varying both the vacancy concentration and the chemical composition within the ferromagnetic-metallic range ( $$0.2\,<\,\text {x}\,<\,0.5$$ 0.2 < x < 0.5 ). We find that oxygen vacancies give rise to a localized electronic level and analyse the effects that the possible occupation of this defect state can have on the physical properties of the host. In particular, we observe a substantial reduction of the exchange energy that favors spin-flipped configurations (local antiferromagnetism), which correlate with the weakening of the double-exchange interaction, the deterioration of the metallicity, and the degradation of ferromagnetism in reduced samples. In agreement with previous studies, vacancies give rise to a lattice expansion when the defect level is unoccupied. However, our calculations suggest that under low Sr concentrations the defect level can be populated, which conversely results in a local reduction of the lattice parameter. Although the exact energy position of this defect level is sensitive to the details of the electronic interactions, we argue that it is not far from the Fermi energy for optimally doped manganites ( $$\text {x}\,\sim \,1/3$$ x ∼ 1 / 3 ), and thus its occupation could be tuned by controlling the number of available electrons, either with chemical doping or gating. Our results could have important implications for engineering the electronic properties of thin films in oxide compounds.
format	article
author	Dilson Juan Miguel Pruneda Valeria Ferrari
author_facet	Dilson Juan Miguel Pruneda Valeria Ferrari
author_sort	Dilson Juan
title	Localized electronic vacancy level and its effect on the properties of doped manganites
title_short	Localized electronic vacancy level and its effect on the properties of doped manganites
title_full	Localized electronic vacancy level and its effect on the properties of doped manganites
title_fullStr	Localized electronic vacancy level and its effect on the properties of doped manganites
title_full_unstemmed	Localized electronic vacancy level and its effect on the properties of doped manganites
title_sort	localized electronic vacancy level and its effect on the properties of doped manganites
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/c5de169bb1db4b8f9f78035de3618ce3
work_keys_str_mv	AT dilsonjuan localizedelectronicvacancylevelanditseffectonthepropertiesofdopedmanganites AT miguelpruneda localizedelectronicvacancylevelanditseffectonthepropertiesofdopedmanganites AT valeriaferrari localizedelectronicvacancylevelanditseffectonthepropertiesofdopedmanganites
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Localized electronic vacancy level and its effect on the properties of doped manganites

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