Design of new Mott multiferroics via complete charge transfer: promising candidates for bulk photovoltaics

Abstract Optimal materials to induce bulk photovoltaic effects should lack inversion symmetry and have an optical gap matching the energies of visible radiation. Ferroelectric perovskite oxides such as BaTiO3 and PbTiO3 exhibit substantial polarization and stability, but have the disadvantage of exc...

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Autores principales:	Hanghui Chen, Andrew Millis
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/41231cfbb5304a069056bf98bf63cf9a
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spelling	oai:doaj.org-article:41231cfbb5304a069056bf98bf63cf9a2021-12-02T16:08:11ZDesign of new Mott multiferroics via complete charge transfer: promising candidates for bulk photovoltaics10.1038/s41598-017-06396-52045-2322https://doaj.org/article/41231cfbb5304a069056bf98bf63cf9a2017-07-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-06396-5https://doaj.org/toc/2045-2322Abstract Optimal materials to induce bulk photovoltaic effects should lack inversion symmetry and have an optical gap matching the energies of visible radiation. Ferroelectric perovskite oxides such as BaTiO3 and PbTiO3 exhibit substantial polarization and stability, but have the disadvantage of excessively large band gaps. We use both density functional theory and dynamical mean field theory calculations to design a new class of Mott multiferroics–double perovskite oxides A 2VFeO6 (A = Ba, Pb, etc). While neither perovskite AVO3 nor AFeO3 is ferroelectric, in the double perovskite A 2VFeO6 a ‘complete’ charge transfer from V to Fe leads to a non-bulk-like charge configuration–an empty V-d shell and a half-filled Fe-d shell, giving rise to a polarization comparable to that of ferroelectric ATiO3. Different from nonmagnetic ATiO3, the new double perovskite oxides have an antiferromagnetic ground state and around room temperatures, are paramagnetic Mott insulators. Most importantly, the V d 0 state significantly reduces the band gap of A 2VFeO6, making it smaller than that of ATiO3 and BiFeO3 and rendering the new multiferroics a promising candidate to induce bulk photovoltaic effects.Hanghui ChenAndrew MillisNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-11 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Hanghui Chen Andrew Millis Design of new Mott multiferroics via complete charge transfer: promising candidates for bulk photovoltaics
description	Abstract Optimal materials to induce bulk photovoltaic effects should lack inversion symmetry and have an optical gap matching the energies of visible radiation. Ferroelectric perovskite oxides such as BaTiO3 and PbTiO3 exhibit substantial polarization and stability, but have the disadvantage of excessively large band gaps. We use both density functional theory and dynamical mean field theory calculations to design a new class of Mott multiferroics–double perovskite oxides A 2VFeO6 (A = Ba, Pb, etc). While neither perovskite AVO3 nor AFeO3 is ferroelectric, in the double perovskite A 2VFeO6 a ‘complete’ charge transfer from V to Fe leads to a non-bulk-like charge configuration–an empty V-d shell and a half-filled Fe-d shell, giving rise to a polarization comparable to that of ferroelectric ATiO3. Different from nonmagnetic ATiO3, the new double perovskite oxides have an antiferromagnetic ground state and around room temperatures, are paramagnetic Mott insulators. Most importantly, the V d 0 state significantly reduces the band gap of A 2VFeO6, making it smaller than that of ATiO3 and BiFeO3 and rendering the new multiferroics a promising candidate to induce bulk photovoltaic effects.
format	article
author	Hanghui Chen Andrew Millis
author_facet	Hanghui Chen Andrew Millis
author_sort	Hanghui Chen
title	Design of new Mott multiferroics via complete charge transfer: promising candidates for bulk photovoltaics
title_short	Design of new Mott multiferroics via complete charge transfer: promising candidates for bulk photovoltaics
title_full	Design of new Mott multiferroics via complete charge transfer: promising candidates for bulk photovoltaics
title_fullStr	Design of new Mott multiferroics via complete charge transfer: promising candidates for bulk photovoltaics
title_full_unstemmed	Design of new Mott multiferroics via complete charge transfer: promising candidates for bulk photovoltaics
title_sort	design of new mott multiferroics via complete charge transfer: promising candidates for bulk photovoltaics
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/41231cfbb5304a069056bf98bf63cf9a
work_keys_str_mv	AT hanghuichen designofnewmottmultiferroicsviacompletechargetransferpromisingcandidatesforbulkphotovoltaics AT andrewmillis designofnewmottmultiferroicsviacompletechargetransferpromisingcandidatesforbulkphotovoltaics
_version_	1718384589582368768

Design of new Mott multiferroics via complete charge transfer: promising candidates for bulk photovoltaics

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