Please use this identifier to cite or link to this item: http://hdl.handle.net/10995/111425
Title: Novel Copper Fluoride Analogs of Cuprates
Authors: Rybin, N.
Novoselov, D. Y.
Korotin, D. M.
Anisimov, V. I.
Oganov, A. R.
Issue Date: 2021
Publisher: Royal Society of Chemistry
Royal Society of Chemistry (RSC)
Citation: Novel Copper Fluoride Analogs of Cuprates / N. Rybin, D. Y. Novoselov, D. M. Korotin et al. // Physical Chemistry Chemical Physics. — 2021. — Vol. 23. — Iss. 30. — P. 15989-15993.
Abstract: On the basis of the first-principles evolutionary crystal structure prediction of stable compounds in the Cu-F system, we predict two experimentally unknown stable phases - Cu2F5and CuF3. Cu2F5comprises two interacting magnetic subsystems with Cu atoms in the oxidation states +2 and +3. CuF3contains magnetic Cu3+ions forming a lattice by antiferromagnetic coupling. We showed that some or all of Cu3+ions can be reduced to Cu2+by electron doping, as in the well-known KCuF3. Significant similarities between the electronic structures calculated in the framework of DFT+Usuggest that doped CuF3and Cu2F5may exhibit high-Tcsuperconductivity with the same mechanism as in cuprates. © the Owner Societies 2021.
Keywords: COPPER COMPOUNDS
CRYSTAL STRUCTURE
ELECTRONIC STRUCTURE
ANTIFERROMAGNETIC COUPLING
ELECTRON-DOPING
EVOLUTIONARY CRYSTAL STRUCTURE PREDICTION
F SYSTEM
FIRST PRINCIPLES
MAGNETIC SUBSYSTEMS
OXIDATION STATE
STABLE PHASIS
FLUORINE COMPOUNDS
URI: http://hdl.handle.net/10995/111425
Access: info:eu-repo/semantics/openAccess
SCOPUS ID: 85111226863
PURE ID: 22977763
ISSN: 1463-9076
metadata.dc.description.sponsorship: This work was supported by the Russian Science Foundation (Project 19-72-30043). Calculations were performed on Arkuda cluster of Skoltech and Uran cluster of IMM UB RAS. DYN, DMK and VIA thank the Ministry of Science and Higher Education of the Russian Federation (No. AAAA-A18-118020190098-5, topic ‘‘Electron’’).
RSCF project card: 19-72-30043
Appears in Collections:Научные публикации, проиндексированные в SCOPUS и WoS CC

Files in This Item:
File Description SizeFormat 
2-s2.0-85111226863.pdf599,24 kBAdobe PDFView/Open


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.