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arXiv · 2604.22343

Dynamic Moir\'e Potentials and Robust Wigner Crystallization in Large-Scale Twisted Transition Metal Dichalcogenides

Yifan Ke·Chuanjing Zeng·Xinming Qin·Wei-Lin Tu·Wei Hu·Jinglong Yang
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Abstract

Understanding the dynamical evolution of large-scale moir\'e systems is crucial for connecting theoretical predictions with experimental observations. Here we develop a machine-learning-based workflow, integrating DeePMD and DeepH frameworks with first-principles calculations, to efficiently investigate time-dependent structural and electronic responses in twisted bilayer transition metal dichalcogenides (TMDs) with experimentally relevant moir\'e supercells containing over 3000 atoms. Using $\mathrm{WS_2}$ as a representative system, we show that low-temperature lattice vibrations and relaxation deepen the moir\'e potential wells, narrow the lowest conduction band, and facilitate the formation of strongly localized electronic states. Based on DFT-derived moir\'e potentials that incorporate these dynamical effects, density-matrix-renormalization-group (DMRG) simulations reveal robust Wigner crystallization and a kagom\'e-patterned three-electron state, consistent with recent experimental observations. Our workflow provides a practical route for exploring large moir\'e supercells beyond static configurations and offers new insight into the interplay between lattice dynamics, electronic localization, and emergent correlated states in twisted two-dimensional materials.

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Yifan Ke, Chuanjing Zeng, Xinming Qin, Wei-Lin Tu, Wei Hu, Jinglong Yang. 2026-04-24. Dynamic Moir\'e Potentials and Robust Wigner Crystallization in Large-Scale Twisted Transition Metal Dichalcogenides. https://arxiv.org/abs/2604.22343

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