Orbital-selective behavior in cubanite CuFe2S3

Pankrushina, E. A.; Ushakov, A. V.; Abd-Elmeguid, M. M.; Streltsov, S. V.

doi:10.1103/PhysRevB.105.024406

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Поле DC	Значение	Язык
dc.contributor.author	Pankrushina, E. A.	en
dc.contributor.author	Ushakov, A. V.	en
dc.contributor.author	Abd-Elmeguid, M. M.	en
dc.contributor.author	Streltsov, S. V.	en
dc.date.accessioned	2022-10-19T05:25:43Z	-
dc.date.available	2022-10-19T05:25:43Z	-
dc.date.issued	2022	-
dc.identifier.citation	Orbital-selective behavior in cubanite CuFe2S3 / E. A. Pankrushina, A. V. Ushakov, M. M. Abd-Elmeguid et al. // Physical Review B. — 2022. — Vol. 105. — Iss. 2. — 24406.	en
dc.identifier.issn	24699950	-
dc.identifier.other	https://www.scopus.com/inward/record.uri?eid=2-s2.0-85122477708&doi=10.1103%2fPhysRevB.105.024406&partnerID=40&md5=89411c16c6ece39b3d22883896b593bc	link
dc.identifier.uri	http://elar.urfu.ru/handle/10995/118404	-
dc.description.abstract	Using ab initio band structure calculations we show that mineral cubanite, CuFe2S3, demonstrates an orbital-selective behavior with some of the electrons occupying molecular orbitals of x2−y2 symmetry and others localized at atomic orbitals. This is a rare situation for 3d transition metal compounds that explains the experimentally observed absence of charge disproportionation, anomalous Mössbauer data, and ferromagnetic ordering in between nearest-neighbor Fe ions. ©2022 American Physical Society	en
dc.description.sponsorship	AAAA-A18-118020190095-4; Russian Science Foundation, RSF: 20-62-46047	en
dc.description.sponsorship	DFT calculations and their analysis was supported by the Russian Science Foundation via Project No. 20-62-46047, while analysis of Mossbauer data motivated this study was supported by the Russian Ministry of Science and High Education via program “Quantum” (No. AAAA-A18-118020190095-4). We also thank Prof. A. Fujimori for useful discussions on physical properties of this material.	en
dc.format.mimetype	application/pdf	en
dc.language.iso	en	en
dc.publisher	American Physical Society	en
dc.relation	info:eu-repo/grantAgreement/RSF//20-62-46047	en
dc.rights	info:eu-repo/semantics/openAccess	en
dc.source	Physical Review B	en
dc.subject	CALCULATIONS	en
dc.subject	MOLECULAR ORBITALS	en
dc.subject	PRECIOUS METAL COMPOUNDS	en
dc.subject	REFRACTORY METAL COMPOUNDS	en
dc.subject	3D TRANSITION METAL COMPOUNDS	en
dc.subject	AB INITIO BAND STRUCTURE	en
dc.subject	ATOMIC ORBITAL	en
dc.subject	BAND STRUCTURE CALCULATION	en
dc.subject	CHARGE DISPROPORTIONATION	en
dc.subject	DATA ORDERING	en
dc.subject	FERROMAGNETIC ORDERINGS	en
dc.subject	LOCALISED	en
dc.subject	NEAREST-NEIGHBOUR	en
dc.subject	ORBITALS	en
dc.subject	TRANSITION METALS	en
dc.title	Orbital-selective behavior in cubanite CuFe2S3	en
dc.type	Article	en
dc.type	info:eu-repo/semantics/article	en
dc.type	info:eu-repo/semantics/publishedVersion	en
dc.identifier.rsi	47922655	-
dc.identifier.doi	10.1103/PhysRevB.105.024406	-
dc.identifier.scopus	85122477708	-
local.contributor.employee	Pankrushina, E.A., Zavaritsky Institute of Geology and Geochemistry, Ural Branch of the Russian Academy of Sciences, Ak. Vonsovskogo Street 15, Ekaterinburg, 620016, Russian Federation	en
local.contributor.employee	Ushakov, A.V., M. N. Miheev Institute, Metal Physics of Ural Branch of Russian Academy of Sciences, S. Kovalevskaya Street 18, Ekaterinburg, 620990, Russian Federation	en
local.contributor.employee	Abd-Elmeguid, M.M., II. Physikalisches Institut, Universität zu Koln, Zülpicher Strasse 77, Köln, 50937, Germany	en
local.contributor.employee	Streltsov, S.V., M. N. Miheev Institute, Metal Physics of Ural Branch of Russian Academy of Sciences, S. Kovalevskaya Street 18, Ekaterinburg, 620990, Russian Federation, Department of Theoretical Physics and Applied Mathematics, Ural Federal University, Mira Street 19, Ekaterinburg, 620002, Russian Federation	en
local.issue	2	-
local.volume	105	-
dc.identifier.wos	000742361000001	-
local.contributor.department	Zavaritsky Institute of Geology and Geochemistry, Ural Branch of the Russian Academy of Sciences, Ak. Vonsovskogo Street 15, Ekaterinburg, 620016, Russian Federation	en
local.contributor.department	M. N. Miheev Institute, Metal Physics of Ural Branch of Russian Academy of Sciences, S. Kovalevskaya Street 18, Ekaterinburg, 620990, Russian Federation	en
local.contributor.department	II. Physikalisches Institut, Universität zu Koln, Zülpicher Strasse 77, Köln, 50937, Germany	en
local.contributor.department	Department of Theoretical Physics and Applied Mathematics, Ural Federal University, Mira Street 19, Ekaterinburg, 620002, Russian Federation	en
local.identifier.pure	29375839	-
local.description.order	24406	-
local.identifier.eid	2-s2.0-85122477708	-
local.fund.rsf	20-62-46047	-
local.identifier.wos	WOS:000742361000001	-
Располагается в коллекциях:	Научные публикации ученых УрФУ, проиндексированные в SCOPUS и WoS CC

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