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arXiv · 2507.17562

Sliding multiferrocity in van der Waals layered CrI$_2$

Hui-Shi Yu·Xiao-Sheng Ni·Kun Cao
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Abstract

Understanding magnetoelectric coupling in emerging van der Waals multiferroics is crucial for developing atomically thin spintronic devices. Here, we present a comprehensive first-principles investigation of magnetoelectric coupling in orthorhombic CrI$_2$. Monte Carlo simulations based on DFT-calculated magnetic exchange interactions suggest a proper-screw helimagnetic ground state with a Néel temperature consistent with experimental observations. A ferroelectric switching pathway driven by interlayer sliding is predicted, featuring a low switching energy barrier and out-of-plane ferroelectric polarization. To quantitatively characterize the magnetoelectric effect in orthorhombic CrI$_2$ and its microscopic origin, we evaluate the spin-driven polarization using the paramagnetic phase as a reference alongside the magnetoelectric tensor method. The extracted spin-driven polarization aligns along the $z$-axis, with its origin dominated by the exchange-striction mechanism. Although in-plane components of the total polarization in the bulk vanish due to global symmetry constraints, each CrI$_2$ single layer exhibits local electric polarization along the $x$ direction, arising from the generalized spin-current mechanism, which couples spin chirality to the electric polarization. As a result, we further predict that a proper-screw helimagnetic state may persist in monolayer CrI$_2$, with its charity reversable by switching the in-plane electric polarization through applying external electric field, providing another promising candidate for electrical control of two-dimensional multiferroics.

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Hui-Shi Yu, Xiao-Sheng Ni, Kun Cao. 2025-07-23. Sliding multiferrocity in van der Waals layered CrI$_2$. https://doi.org/10.1038/s41524-025-01912-y

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