Please use this identifier to cite or link to this item: http://hdl.handle.net/10995/111435
Title: Mixed Spin S = 1 and S = 12 Layered Lattice in Cu2 F5
Authors: Korotin, D. M.
Novoselov, D. Y.
Anisimov, V. I.
Oganov, A. R.
Issue Date: 2021
Publisher: American Physical Society
American Physical Society (APS)
Citation: Mixed Spin S = 1 and S = 12 Layered Lattice in Cu2 F5 / D. M. Korotin, D. Y. Novoselov, V. I. Anisimov et al. // Physical Review B. — 2021. — Vol. 104. — Iss. 6. — 064410.
Abstract: The electronic and magnetic structure, including the Heisenberg model exchange interaction parameters, was explored for the recently proposed novel cuprate Cu2F5. Using the DFT+U calculation, it is shown that the compound is formed by two types of copper ions with d9 and d8 electronic configurations. We have found a very stable antiferromagnetic ordering with strong anisotropy of exchange interaction that results in the appearance of an unusual 2D-magnetism: within the (100)-plane the exchange between the S = 1 and S = 1/2 Cu ions has almost the same strength as between the two S = 1 ions. The interplane magnetic interaction is five times weaker than the in-plane one. © 2021 American Physical Society.
Keywords: COPPER COMPOUNDS
EXCHANGE INTERACTIONS
HEAVY IONS
METAL IONS
ANTIFERROMAGNETIC ORDERINGS
DFT + U CALCULATIONS
ELECTRONIC CONFIGURATION
HEISENBERG MODELS
INTERACTION PARAMETERS
LAYERED LATTICES
MAGNETIC INTERACTIONS
STRONG ANISOTROPY
ANTIFERROMAGNETISM
URI: http://hdl.handle.net/10995/111435
Access: info:eu-repo/semantics/openAccess
SCOPUS ID: 85112081321
PURE ID: 22982368
ISSN: 2469-9950
metadata.dc.description.sponsorship: The results presented were obtained with support of Russian Science Foundation (Project 19-12-00012).
RSCF project card: 19-12-00012
Appears in Collections:Научные публикации, проиндексированные в SCOPUS и WoS CC

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