Dynamic Moiré Potentials and Robust Wigner Crystallization in Large-Scale Twisted Transition Metal Dichalcogenides
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arXiv
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| Format: | Preprint |
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2026
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| _version_ | 1866911621318705152 |
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| author | Ke, Yifan Zeng, Chuanjing Qin, Xinming Tu, Wei-Lin Hu, Wei Yang, Jinglong |
| author_facet | Ke, Yifan Zeng, Chuanjing Qin, Xinming Tu, Wei-Lin Hu, Wei Yang, Jinglong |
| contents | Understanding the dynamical evolution of large-scale moiré 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 moiré supercells containing over 3000 atoms. Using $\mathrm{WS_2}$ as a representative system, we show that low-temperature lattice vibrations and relaxation deepen the moiré potential wells, narrow the lowest conduction band, and facilitate the formation of strongly localized electronic states. Based on DFT-derived moiré potentials that incorporate these dynamical effects, density-matrix-renormalization-group (DMRG) simulations reveal robust Wigner crystallization and a kagomé-patterned three-electron state, consistent with recent experimental observations. Our workflow provides a practical route for exploring large moiré 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. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2604_22343 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Dynamic Moiré Potentials and Robust Wigner Crystallization in Large-Scale Twisted Transition Metal Dichalcogenides Ke, Yifan Zeng, Chuanjing Qin, Xinming Tu, Wei-Lin Hu, Wei Yang, Jinglong Materials Science Strongly Correlated Electrons Chemical Physics Computational Physics Understanding the dynamical evolution of large-scale moiré 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 moiré supercells containing over 3000 atoms. Using $\mathrm{WS_2}$ as a representative system, we show that low-temperature lattice vibrations and relaxation deepen the moiré potential wells, narrow the lowest conduction band, and facilitate the formation of strongly localized electronic states. Based on DFT-derived moiré potentials that incorporate these dynamical effects, density-matrix-renormalization-group (DMRG) simulations reveal robust Wigner crystallization and a kagomé-patterned three-electron state, consistent with recent experimental observations. Our workflow provides a practical route for exploring large moiré 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. |
| title | Dynamic Moiré Potentials and Robust Wigner Crystallization in Large-Scale Twisted Transition Metal Dichalcogenides |
| topic | Materials Science Strongly Correlated Electrons Chemical Physics Computational Physics |
| url | https://arxiv.org/abs/2604.22343 |