Tuning Magnetic Order in CrI3 Bilayers via Moiré Patterns

León, Andrea M.; Velásquez, Éver A.; Caro-Lopera, Francisco; Mejía-López, José

doi:10.1002/adts.202100307

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Tuning Magnetic Order in CrI3 Bilayers via Moiré Patterns

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León, Andrea M.
Physics of Quantum Materials, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Citation

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.

Cite as: https://hdl.handle.net/21.11116/0000-0009-F2D0-A

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.