Tuning magnetic states in CrI$_3$ bilayers via Moiré patterns (2106.03258v2)

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, we introduce a mathematical approach to obtain moir\'e patterns in twisted hexagonal bilayers by performing a certain commensurable rotation $\theta$ over one layer. To test our approach, we apply it to find moir\'e structures with $\theta=21.79^{\circ}$ and $32.20^{\circ}$ in the phases R$\bar{3}$ and C2/m of CrI${3}$. For comparison purposes, we also consider a non-shifted CrI${3}$ structure. Electronic and magnetic properties of the so-obtained systems are computed by \textit{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 arrangements.