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Dynamical correlations in single-layer CrI3
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.ORCID iD: 0000-0002-4238-5733
Radboud Univ Nijmegen, Inst Mol & Mat, Heyendaalseweg 135, NL-6525 AJ Nijmegen, Netherlands..
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.ORCID iD: 0000-0002-8589-3930
Radboud Univ Nijmegen, Inst Mol & Mat, Heyendaalseweg 135, NL-6525 AJ Nijmegen, Netherlands..
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2022 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 105, no 20, article id 205124Article in journal (Refereed) Published
Abstract [en]

Chromium triiodide is an intrinsically magnetic van der Waals material down to the single-layer limit. Here, we provide a first-principles description of finite-temperature magnetic and spectral properties of monolayer (ML) CrI3 based on fully charge self-consistent density functional theory (DFT) combined with dynamical mean-field theory, revealing a formation of local moments on Cr from strong local Coulomb interactions. We show that the presence of local dynamical correlations leads to a modification of the electronic structure of ferromagnetically ordered CrI3. In contrast to conventional DFT+U calculations, we find that the top of the valence band in ML CrI3 demonstrates essentially different orbital character for minority and majority spin states, which is closer to the standard DFT results. This leads to a strong spin polarization of the optical conductivity upon hole doping, which could be verified experimentally.

Place, publisher, year, edition, pages
American Physical Society (APS) American Physical Society, 2022. Vol. 105, no 20, article id 205124
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Condensed Matter Physics Theoretical Chemistry
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URN: urn:nbn:se:uu:diva-479925DOI: 10.1103/PhysRevB.105.205124ISI: 000812329200004OAI: oai:DiVA.org:uu-479925DiVA, id: diva2:1681015
Funder
Swedish Research Council, 2019-03569EU, European Research Council, 854843-FASTCORRGöran Gustafsson Foundation for promotion of scientific research at Uppala University and Royal Institute of TechnologySwedish National Infrastructure for Computing (SNIC)Available from: 2022-07-05 Created: 2022-07-05 Last updated: 2024-01-15Bibliographically approved

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Kvashnin, Yaroslav O.Thunström, Patrik

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