Please use this identifier to cite or link to this item: http://hdl.handle.net/10995/101546
Title: Orbitally-resolved ferromagnetism of monolayer CrI3
Authors: Kashin, I. V.
Mazurenko, V. V.
Katsnelson, M. I.
Rudenko, A. N.
Issue Date: 2020
Publisher: IOP Publishing Ltd
Citation: Orbitally-resolved ferromagnetism of monolayer CrI3 / I. V. Kashin, V. V. Mazurenko, M. I. Katsnelson, et al. — DOI 10.1088/2053-1583/ab72d8 // 2D Materials. — 2020. — Vol. 7. — Iss. 2. — 025036.
Abstract: Few-layer CrI3 is the most known example among two-dimensional (2D) ferromagnets, which have attracted growing interest in recent years. Despite considerable efforts and progress in understanding the properties of 2D magnets both from theory and experiment, the mechanism behind the formation of in-plane magnetic ordering in chromium halides is still under debate. Here, we propose a microscopic orbitally-resolved description of ferromagnetism in monolayer CrI3. Starting from first-principles calculations, we construct a low-energy model for the isotropic Heisenberg exchange interactions. We find that there are two competing contributions to the long-range magnetic ordering in CrI3: (i) Antiferromagnetic Anderson's superexchange between half-filled t 2g orbitals of Cr atoms; and (ii) Ferromagnetic exchange governed by the Kugel-Khomskii mechanism, involving the transitions between half-filled t 2g and empty e g orbitals. Using numerical calculations, we estimate the exchange interactions in momentum-space, which allows us to restore the spin-wave spectrum, as well as estimate the Curie temperature. Contrary to the nearest-neighbor effective models, our calculations suggest the presence of sharp resonances in the spin-wave spectrum at 5-7 meV, depending on the vertical bias voltage. Our estimation of the Curie temperature in monolayer CrI3 yields 55-65 K, which is in good agreement with experimental data. © 2020 IOP Publishing Ltd.
Keywords: CRI3
DENSITY FUNCTIONAL THEORY
ELECTRIC FIELD EFFECTS
EXCHANGE INTERACTIONS
MAGNETIC-FORCE THEOREM
TRICHALCOGENIDES
TWO-DIMENSIONAL MATERIALS
ANTIFERROMAGNETISM
CALCULATIONS
CHROMIUM COMPOUNDS
CURIE TEMPERATURE
DENSITY FUNCTIONAL THEORY
ELECTRIC FIELD EFFECTS
EXCHANGE INTERACTIONS
FERROMAGNETIC MATERIALS
FERROMAGNETISM
MAGNETIC FIELD EFFECTS
MAGNETS
MONOLAYERS
SPIN WAVES
CRI3
FERROMAGNETIC EXCHANGE
FIRST-PRINCIPLES CALCULATION
LONG RANGE MAGNETIC ORDER
MAGNETIC FORCE
NUMERICAL CALCULATION
TRICHALCOGENIDES
TWO-DIMENSIONAL MATERIALS
IODINE COMPOUNDS
URI: http://hdl.handle.net/10995/101546
Access: info:eu-repo/semantics/openAccess
SCOPUS ID: 85082525308
PURE ID: 12440186
95dd97a8-a89b-4221-9fb3-8d547c244625
ISSN: 20531583
DOI: 10.1088/2053-1583/ab72d8
Appears in Collections:Научные публикации, проиндексированные в SCOPUS и WoS CC

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