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2D MaterialsVolume 7, Issue 2, 2020, Article number 025036

Orbitally-resolved ferromagnetism of monolayer CrI3(Article)(Open Access)

  • Kashin, I.V.,
  • Mazurenko, V.V.,
  • Katsnelson, M.I.,
  • Rudenko, A.N.
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  • aTheoretical Physics and Applied Mathematics Department, Ural Federal University, Ekaterinburg, 620002, Russian Federation
  • bInstitute for Molecules and Materials, Radboud University, Heijendaalseweg 135, Nijmegen, 6525 AJ, Netherlands
  • cSchool of Physics and Technology, Wuhan University, Wuhan, 430072, China

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.

Author keywords

CrI3density functional theoryelectric field effectsexchange interactionsmagnetic-force theoremtrichalcogenidestwo-dimensional materials

Indexed keywords

Engineering controlled terms:AntiferromagnetismCalculationsChromium compoundsCurie temperatureDensity functional theoryElectric field effectsExchange interactionsFerromagnetic materialsFerromagnetismMagnetic field effectsMagnetsMonolayersSpin waves
Engineering uncontrolled termsCrI3Ferromagnetic exchangeFirst-principles calculationLong range magnetic orderMagnetic forceNumerical calculationtrichalcogenidesTwo-dimensional materials
Engineering main heading:Iodine compounds
  • ISSN: 20531583
  • Source Type: Journal
  • Original language: English
  • DOI: 10.1088/2053-1583/ab72d8
  • Document Type: Article
  • Publisher: IOP Publishing Ltd


© Copyright 2020 Elsevier B.V., All rights reserved.

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