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  Tuning Magnetic Order in CrI3 Bilayers via Moiré Patterns

León, A. M., Velásquez, É. A., Caro-Lopera, F., & Mejía-López, J. (2022). Tuning Magnetic Order in CrI3 Bilayers via Moiré Patterns. Advanced Theory and Simulations, 2100307, pp. 1-10. doi:10.1002/adts.202100307.

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 Creators:
León, Andrea M.1, Author           
Velásquez, Éver A.2, Author
Caro-Lopera, Francisco2, Author
Mejía-López, José2, Author
Affiliations:
1Physics of Quantum Materials, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863462              
2External Organizations, ou_persistent22              

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 Abstract: Commensurable twisted bilayers can drastically change the magnetic properties of chromium trihalide layered compounds, which opens novel opportunities for tuning magnetic states through layer rotations. Here, a mathematical approach to obtain moire patterns in twisted hexagonal bilayers by performing a certain commensurable rotation theta over one layer is presented. To test the approach, moire structures with theta=21.79 degrees and 32.20 degrees in the phases R (3) over bar and C2/m of CrI3 are obtained via the related methodology. For comparison purposes, a non-shifted CrI3 structure is also considered. Electronic and magnetic properties of the so-obtained systems are computed by ab initio methodologies. Results show the presence of rotation-angle-dependent magnetic configurations and steep modifications of the dispersion bands due to variations in the nearest and next nearest distances among layers of Cr atoms. Modifications obtained from these commensurable rotations are discussed on the basis of competition among different energy contributions due to changes in the atomic neighborhood.

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Language(s): eng - English
 Dates: 2022-01-252022-01-25
 Publication Status: Issued
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 Table of Contents: -
 Rev. Type: -
 Identifiers: ISI: 000746555100001
DOI: 10.1002/adts.202100307
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Title: Advanced Theory and Simulations
Source Genre: Journal
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Publ. Info: Weinheim : Wiley-VCH Verlag
Pages: - Volume / Issue: - Sequence Number: 2100307 Start / End Page: 1 - 10 Identifier: ISSN: 2513-0390
CoNE: https://pure.mpg.de/cone/journals/resource/2513-0390