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arXiv · 2211.14423

Competing multiferroic phases in monolayer and few-layer NiI$_{2}$

Nanshu Liu·Cong Wang·Changlin Yan·Changsong Xu·Jun Hu·Yanning Zhang·Wei Ji
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Abstract

A recent experiment reported type-II multiferroicity in monolayer (ML) NiI$_{2}$ based on a presumed spiral magnetic configuration (Spiral-B), which is, as we found here, under debate in the ML limit. Freestanding ML NiI$_{2}$ breaks its C$_{3}$ symmetry, as it prefers a striped antiferromagnetic order (AABB-AFM) along with an intralayer antiferroelectric (AFE) order. However, substrate confinement may preserve the C$_{3}$ symmetry and/or apply tensile strain to the ML. This leads to another spiral magnetic order (Spiral-$IV^X$), while 2L shows a different order (Spiral-$V^Y$) and Spiral-B dominates in thicker layers. Thus, three multiferroic phases, namely, Spiral-B+FE, Spiral-$IV^X$ +FE, Spiral-$V^Y$+FE, and an anti-multiferroic AABB-AFM+AFE one, show layer-thickness-dependent and geometry-dependent dominance, ascribed to competitions among thickness-dependent Kitaev, biquadratic, and Heisenberg spin-exchange interactions and single-ion magnetic anisotropy. Our theoretical results clarify the debate on the multiferroicity of ML NiI$_{2}$ and shed light on the role of layer-stacking-induced changes in noncollinear spin-exchange interactions and magnetic anisotropy in thickness-dependent magnetism.

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Nanshu Liu, Cong Wang, Changlin Yan, Changsong Xu, Jun Hu, Yanning Zhang, Wei Ji. 2024-06-04. Competing multiferroic phases in monolayer and few-layer NiI$_{2}$. https://doi.org/10.1103/physrevb.109.195422

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