Moiré-Induced Magnetoelectricity in Twisted Bilayer <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"> <mml:mrow> <mml:msub> <mml:mrow> <mml:mi>NiI</mml:mi> </mml:mrow> <mml:mrow> <mml:mn>2</mml:mn> </mml:mrow> </mml:msub> </m

Twisted magnetic van der Waals materials offer a promising route for multiferroic engineering, yet modeling large-scale moiré superlattices remains challenging. Leveraging a newly developed SpinGNN++ framework that effectively handles spin-lattice coupled systems, we develop a comprehensive interatomic machine learning potential and apply it to twisted bilayer NiI_{2}. Structural relaxation introduces moiré-periodic "bumps" that modulate the interlayer spacing by about 0.55 Å and in-plane ionic shifts up to 0.48 Å. Concurrently, our machine learning potential, which faithfully captures all key spin interactions, produces reliable magnetic configurations; combined with the more accurate generalized Katsura-Nagaosa-Balatsky mechanism, it delivers precise spin-driven polarization. For twist angles 1.89°≤θ≤2.45°, both mechanisms become prominent, yielding rich polarization textures that combine ionic out-of-plane dipoles with purely electronic in-plane domains. In the rigid (unrelaxed) bilayer, skyrmions are absent; lattice relaxation is thus essential for generating polar-magnetic topologies. In contrast, near θ≈60°, stacking-dependent ferroelectric displacements dominate, giving rise to polar meron-antimeron networks. These results reveal cooperative ionic and spin-driven ferroelectricity in twisted bilayer NiI_{2}, positioning twisted van der Waals magnets as adaptable platforms for tunable multiferroic devices.

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Institutions

Publication Details

Journal
Physical Review Letters
Published
2025-09-18
DOI
https://doi.org/10.1103/p6n8-n1rx
Citations
3
Primary Topic
Multiferroics and related materials
Type
article
Field-Weighted Citation Impact
1.28
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article

Moiré-Induced Magnetoelectricity in Twisted Bilayer <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"> <mml:mrow> <mml:msub> <mml:mrow> <mml:mi>NiI</mml:mi> </mml:mrow> <mml:mrow> <mml:mn>2</mml:mn> </mml:mrow> </mml:msub> </m

Guoliang Yu, Haiyan Zhu, Changsong Xu, Hongjun Xiang et al.
3 citations
Physical Review Letters
Multiferroics and related materials
1.28
article

Moiré-Induced Magnetoelectricity in Twisted Bilayer <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"> <mml:mrow> <mml:msub> <mml:mrow> <mml:mi>NiI</mml:mi> </mml:mrow> <mml:mrow> <mml:mn>2</mml:mn> </mml:mrow> </mml:msub> </m

Guoliang Yu, Haiyan Zhu, Changsong Xu, Hongjun Xiang, Hongyu Yu, Weiqin Zhu
article en
3 citations

Abstract

Twisted magnetic van der Waals materials offer a promising route for multiferroic engineering, yet modeling large-scale moiré superlattices remains challenging. Leveraging a newly developed SpinGNN++ framework that effectively handles spin-lattice coupled systems, we develop a comprehensive interatomic machine learning potential and apply it to twisted bilayer NiI_{2}. Structural relaxation introduces moiré-periodic "bumps" that modulate the interlayer spacing by about 0.55 Å and in-plane ionic shifts up to 0.48 Å. Concurrently, our machine learning potential, which faithfully captures all key spin interactions, produces reliable magnetic configurations; combined with the more accurate generalized Katsura-Nagaosa-Balatsky mechanism, it delivers precise spin-driven polarization. For twist angles 1.89°≤θ≤2.45°, both mechanisms become prominent, yielding rich polarization textures that combine ionic out-of-plane dipoles with purely electronic in-plane domains. In the rigid (unrelaxed) bilayer, skyrmions are absent; lattice relaxation is thus essential for generating polar-magnetic topologies. In contrast, near θ≈60°, stacking-dependent ferroelectric displacements dominate, giving rise to polar meron-antimeron networks. These results reveal cooperative ionic and spin-driven ferroelectricity in twisted bilayer NiI_{2}, positioning twisted van der Waals magnets as adaptable platforms for tunable multiferroic devices.

Physical Review LettersVol. 135(19)
Fudan University (CN), Hefei University (CN), State Key Laboratory of Surface Physics
Openalex Percentile: Top 18%
Multiferroics and related materials
1.28
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