Revealing the Complex Nature of Bonding in the Binary High-Pressure Compound FeO2

Koemets, E.; Leonov, I.; Bykov, M.; Bykova, E.; Chariton, S.; Aprilis, G.; Fedotenko, T.; Clément, S.; Rouquette, J.; Haines, J.; Cerantola, V.; Glazyrin, K.; McCammon, C.; Prakapenka, V. B.; Hanfland, M.; Liermann, H. -P.; Svitlyk, V.; Torchio, R.; Rosa, A. D.; Irifune, T.; Ponomareva, A. V.; Abrikosov, I. A.; Dubrovinskaia, N.; Dubrovinsky, L.

doi:10.1103/PhysRevLett.126.106001

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Поле DC	Значение	Язык
dc.contributor.author	Koemets, E.	en
dc.contributor.author	Leonov, I.	en
dc.contributor.author	Bykov, M.	en
dc.contributor.author	Bykova, E.	en
dc.contributor.author	Chariton, S.	en
dc.contributor.author	Aprilis, G.	en
dc.contributor.author	Fedotenko, T.	en
dc.contributor.author	Clément, S.	en
dc.contributor.author	Rouquette, J.	en
dc.contributor.author	Haines, J.	en
dc.contributor.author	Cerantola, V.	en
dc.contributor.author	Glazyrin, K.	en
dc.contributor.author	McCammon, C.	en
dc.contributor.author	Prakapenka, V. B.	en
dc.contributor.author	Hanfland, M.	en
dc.contributor.author	Liermann, H. -P.	en
dc.contributor.author	Svitlyk, V.	en
dc.contributor.author	Torchio, R.	en
dc.contributor.author	Rosa, A. D.	en
dc.contributor.author	Irifune, T.	en
dc.contributor.author	Ponomareva, A. V.	en
dc.contributor.author	Abrikosov, I. A.	en
dc.contributor.author	Dubrovinskaia, N.	en
dc.contributor.author	Dubrovinsky, L.	en
dc.date.accessioned	2021-08-31T15:06:55Z	-
dc.date.available	2021-08-31T15:06:55Z	-
dc.date.issued	2021	-
dc.identifier.citation	Revealing the Complex Nature of Bonding in the Binary High-Pressure Compound FeO2 / E. Koemets, I. Leonov, M. Bykov, et al. — DOI 10.1103/PhysRevLett.126.106001 // Physical Review Letters. — 2021. — Vol. 126. — Iss. 10. — 106001.	en
dc.identifier.issn	319007	-
dc.identifier.other	Final	2
dc.identifier.other	All Open Access, Green	3
dc.identifier.other	https://www.scopus.com/inward/record.uri?eid=2-s2.0-85103096040&doi=10.1103%2fPhysRevLett.126.106001&partnerID=40&md5=1060c4793b855bf31a350760b20b1c0a
dc.identifier.other	https://bib-pubdb1.desy.de/record/456237/files/PhysRevLett.126.106001.pdf	m
dc.identifier.uri	http://elar.urfu.ru/handle/10995/103005	-
dc.description.abstract	Extreme pressures and temperatures are known to drastically affect the chemistry of iron oxides, resulting in numerous compounds forming homologous series nFeOmFe2O3 and the appearance of FeO2. Here, based on the results of in situ single-crystal x-ray diffraction, Mössbauer spectroscopy, x-ray absorption spectroscopy, and density-functional theory+dynamical mean-field theory calculations, we demonstrate that iron in high-pressure cubic FeO2 and isostructural FeO2H0.5 is ferric (Fe3+), and oxygen has a formal valence less than 2. Reduction of oxygen valence from 2, common for oxides, down to 1.5 can be explained by a formation of a localized hole at oxygen sites. © 2021 American Physical Society.	en
dc.description.sponsorship	We acknowledge the Deutsches Elektronen-Synchrotron (DESY, PETRA III), the European Synchrotron Radiation Facility (ESRF), and the Advance Photon Source (APS) for provision of beamtime. N. D. and L. D. thank the Federal Ministry of Education and Research, Germany (BMBF, Grant No. 05K19WC1) and the Deutsche Forschungsgemeinschaft (DFG Projects No. DU 954–11/1, No. DU 393–9/2, and No. DU 393–13/1) for financial support. N. D. and I. A. A. thank the Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linköping University (Faculty Grant SFO-Mat-LiU No. 2009 00971). Electronic structure calculations were supported by the Russian Science Foundation (Project No. 18-12-00492). Theoretical analysis of chemical bonding was supported by the Ministry of Science and Higher Education of the Russian Federation in the framework of Increase Competitiveness Program of NUST “MISIS” (No. K2-2019-001) implemented by a governmental decree, No. 211. Support from the Knut and Alice Wallenberg Foundation (Wallenberg Scholar Grant No. KAW-2018.0194), the Swedish Government Strategic Research Areas and SeRC, and the Swedish Research Council (VR) Grant No. 2019-05600 is gratefully acknowledged.	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//18-12-00492	en
dc.rights	info:eu-repo/semantics/openAccess	en
dc.source	Phys Rev Lett	2
dc.source	Physical Review Letters	en
dc.subject	CHEMICAL BONDS	en
dc.subject	DENSITY FUNCTIONAL THEORY	en
dc.subject	IRON METALLOGRAPHY	en
dc.subject	MEAN FIELD THEORY	en
dc.subject	OXYGEN	en
dc.subject	SINGLE CRYSTALS	en
dc.subject	X RAY ABSORPTION SPECTROSCOPY	en
dc.subject	COMPLEX NATURE	en
dc.subject	DYNAMICAL MEAN-FIELD THEORY	en
dc.subject	EXTREME PRESSURE	en
dc.subject	FORMAL VALENCES	en
dc.subject	HOMOLOGOUS SERIES	en
dc.subject	LOCALIZED HOLES	en
dc.subject	REDUCTION OF OXYGEN	en
dc.subject	SINGLE CRYSTAL X-RAY DIFFRACTION	en
dc.subject	IRON OXIDES	en
dc.title	Revealing the Complex Nature of Bonding in the Binary High-Pressure Compound FeO2	en
dc.type	Article	en
dc.type	info:eu-repo/semantics/article	en
dc.type	info:eu-repo/semantics/publishedVersion	en
dc.identifier.rsi	46768713	-
dc.identifier.doi	10.1103/PhysRevLett.126.106001	-
dc.identifier.scopus	85103096040	-
local.contributor.employee	Koemets, E., Bayerisches Geoinstitut, University of Bayreuth, Bayreuth, D-95440, Germany, Institut Charles Gerhardt Montpellier (UMR CNRS 5253), Universite de Montpellier, Montpellier Cedex 5, F-34095, France
local.contributor.employee	Leonov, I., Institute of Metal Physics, Sofia Kovalevskaya Street 18, Yekaterinburg GSP-170, 620219, Russian Federation, Materials Modeling and Development Laboratory, NUST "MISIS", Moscow, 119049, Russian Federation, Ural Federal University, Yekaterinburg, 620002, Russian Federation
local.contributor.employee	Bykov, M., Bayerisches Geoinstitut, University of Bayreuth, Bayreuth, D-95440, Germany
local.contributor.employee	Bykova, E., Bayerisches Geoinstitut, University of Bayreuth, Bayreuth, D-95440, Germany, Carnegie Institution of Washington, Earth and Planets Laboratory, 5241 Broad Branch Road NW, Washington, DC 20015, United States
local.contributor.employee	Chariton, S., Bayerisches Geoinstitut, University of Bayreuth, Bayreuth, D-95440, Germany
local.contributor.employee	Aprilis, G., Material Physics and Technology at Extreme Conditions, Laboratory of Crystallography, Universitat Bayreuth, Bayreuth, D-95440, Germany, The European Synchrotron Radiation Facility, Grenoble Cedex 9, 38043, France
local.contributor.employee	Fedotenko, T., Material Physics and Technology at Extreme Conditions, Laboratory of Crystallography, Universitat Bayreuth, Bayreuth, D-95440, Germany
local.contributor.employee	Clément, S., Laboratoire Charles Coulomb (L2C), UMR CNRS 5221, Universite de Montpellier, CC069, Montpellier, 34095, France
local.contributor.employee	Rouquette, J., Institut Charles Gerhardt Montpellier (UMR CNRS 5253), Universite de Montpellier, Montpellier Cedex 5, F-34095, France
local.contributor.employee	Haines, J., Institut Charles Gerhardt Montpellier (UMR CNRS 5253), Universite de Montpellier, Montpellier Cedex 5, F-34095, France
local.contributor.employee	Cerantola, V., The European Synchrotron Radiation Facility, Grenoble Cedex 9, 38043, France
local.contributor.employee	Glazyrin, K., Photon Science, Deutsches Elektronen-Synchrotron, Hamburg, D-22607, Germany
local.contributor.employee	McCammon, C., Bayerisches Geoinstitut, University of Bayreuth, Bayreuth, D-95440, Germany
local.contributor.employee	Prakapenka, V.B., Center for Advanced Radiation Sources, University of Chicago, Chicago, IL 60437, United States
local.contributor.employee	Hanfland, M., The European Synchrotron Radiation Facility, Grenoble Cedex 9, 38043, France
local.contributor.employee	Liermann, H.-P., Photon Science, Deutsches Elektronen-Synchrotron, Hamburg, D-22607, Germany
local.contributor.employee	Svitlyk, V., The European Synchrotron Radiation Facility, Grenoble Cedex 9, 38043, France
local.contributor.employee	Torchio, R., The European Synchrotron Radiation Facility, Grenoble Cedex 9, 38043, France
local.contributor.employee	Rosa, A.D., The European Synchrotron Radiation Facility, Grenoble Cedex 9, 38043, France
local.contributor.employee	Irifune, T., Geodynamics Research Center, Ehime University, 2-5 Bunkyo-cho, Matsuyama, 790-8577, Japan
local.contributor.employee	Ponomareva, A.V., Materials Modeling and Development Laboratory, NUST "MISIS", Moscow, 119049, Russian Federation
local.contributor.employee	Abrikosov, I.A., Department of Physics, Chemistry and Biology (IFM), Linkoping University, Linkoping, SE-581 83, Sweden
local.contributor.employee	Dubrovinskaia, N., Material Physics and Technology at Extreme Conditions, Laboratory of Crystallography, Universitat Bayreuth, Bayreuth, D-95440, Germany, Department of Physics, Chemistry and Biology (IFM), Linkoping University, Linkoping, SE-581 83, Sweden
local.contributor.employee	Dubrovinsky, L., Bayerisches Geoinstitut, University of Bayreuth, Bayreuth, D-95440, Germany
local.issue	10	-
local.volume	126	-
dc.identifier.wos	000652824700016	-
local.contributor.department	Bayerisches Geoinstitut, University of Bayreuth, Bayreuth, D-95440, Germany
local.contributor.department	Institut Charles Gerhardt Montpellier (UMR CNRS 5253), Universite de Montpellier, Montpellier Cedex 5, F-34095, France
local.contributor.department	Institute of Metal Physics, Sofia Kovalevskaya Street 18, Yekaterinburg GSP-170, 620219, Russian Federation
local.contributor.department	Materials Modeling and Development Laboratory, NUST "MISIS", Moscow, 119049, Russian Federation
local.contributor.department	Ural Federal University, Yekaterinburg, 620002, Russian Federation
local.contributor.department	Carnegie Institution of Washington, Earth and Planets Laboratory, 5241 Broad Branch Road NW, Washington, DC 20015, United States
local.contributor.department	Material Physics and Technology at Extreme Conditions, Laboratory of Crystallography, Universitat Bayreuth, Bayreuth, D-95440, Germany
local.contributor.department	The European Synchrotron Radiation Facility, Grenoble Cedex 9, 38043, France
local.contributor.department	Laboratoire Charles Coulomb (L2C), UMR CNRS 5221, Universite de Montpellier, CC069, Montpellier, 34095, France
local.contributor.department	Photon Science, Deutsches Elektronen-Synchrotron, Hamburg, D-22607, Germany
local.contributor.department	Center for Advanced Radiation Sources, University of Chicago, Chicago, IL 60437, United States
local.contributor.department	Geodynamics Research Center, Ehime University, 2-5 Bunkyo-cho, Matsuyama, 790-8577, Japan
local.contributor.department	Department of Physics, Chemistry and Biology (IFM), Linkoping University, Linkoping, SE-581 83, Sweden
local.identifier.pure	21179680	-
local.identifier.pure	df69be6e-b873-41ef-a571-993302757360	uuid
local.description.order	106001	-
local.identifier.eid	2-s2.0-85103096040	-
local.fund.rsf	18-12-00492	-
local.identifier.wos	WOS:000652824700016	-
local.identifier.pmid	33784165	-
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