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.
Authors
- Guoliang Yu (ORCID: https://orcid.org/0000-0002-2215-601X)
- Haiyan Zhu
- Changsong Xu (ORCID: https://orcid.org/0000-0001-8204-0871)
- Hongjun Xiang (ORCID: https://orcid.org/0000-0002-9396-3214)
- Hongyu Yu (ORCID: https://orcid.org/0000-0002-2513-2523)
- Weiqin Zhu
Institutions
- Fudan University (CN)
- Hefei University (CN)
- State Key Laboratory of Surface Physics
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