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| Main Authors: | , , , , , , , , , , |
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| Format: | Preprint |
| Published: |
2026
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2605.13458 |
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| _version_ | 1866911680503480320 |
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| author | Li, Zheng-Hong Lee, Yung-Ting Tai, Yu-Chan Chiang, Cheng-Tien Kuo, Chien-Cheng Lin, Meng-Kai Lin, Chun-Liang Hsueh, Hung-Chung Chung, Ming-Chiang Chen, Po-Tuan Lee, Chi-Cheng |
| author_facet | Li, Zheng-Hong Lee, Yung-Ting Tai, Yu-Chan Chiang, Cheng-Tien Kuo, Chien-Cheng Lin, Meng-Kai Lin, Chun-Liang Hsueh, Hung-Chung Chung, Ming-Chiang Chen, Po-Tuan Lee, Chi-Cheng |
| contents | Charge density wave (CDW) formation in two-dimensional materials is governed by complex competing lattice instabilities that remain incompletely understood. Here, we investigate the structural evolution of monolayer $\mathrm{1T-VSe}_{2}$ using first-principles electronic and phonon calculations. The pristine phase exhibits several imaginary-frequency phonon modes associated with dominant instability wave vectors $\mathrm{Q}_{CDW}$, which generate the first-generation CDW phases. Subsequent phonon analyses reveal that several of these intermediate structures remain dynamically unstable and undergo further symmetry-lowering distortions into larger superstructures. Through iterative phonon-driven relaxations, we identify multiple transformation pathways that converge toward the same low-energy $2\sqrt{3}\times4$ CDW configuration. Although these pathways originate from distinct intermediate CDW states, they ultimately reach nearly degenerate energetically stable phases, demonstrating that different phonon-driven routes can lead to the same ground-state configuration. The results establish a unified phonon-driven cascade mechanism for hierarchical CDW formation in monolayer $\mathrm{1T-VSe}_{2}$ and provide a systematic framework for understanding competing ordered phases in low-dimensional quantum materials. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2605_13458 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Multiple Softening Q-vectors Driving a Cascade of CDW Phases in $\mathrm{1T-VSe}_{2}$ Li, Zheng-Hong Lee, Yung-Ting Tai, Yu-Chan Chiang, Cheng-Tien Kuo, Chien-Cheng Lin, Meng-Kai Lin, Chun-Liang Hsueh, Hung-Chung Chung, Ming-Chiang Chen, Po-Tuan Lee, Chi-Cheng Materials Science Charge density wave (CDW) formation in two-dimensional materials is governed by complex competing lattice instabilities that remain incompletely understood. Here, we investigate the structural evolution of monolayer $\mathrm{1T-VSe}_{2}$ using first-principles electronic and phonon calculations. The pristine phase exhibits several imaginary-frequency phonon modes associated with dominant instability wave vectors $\mathrm{Q}_{CDW}$, which generate the first-generation CDW phases. Subsequent phonon analyses reveal that several of these intermediate structures remain dynamically unstable and undergo further symmetry-lowering distortions into larger superstructures. Through iterative phonon-driven relaxations, we identify multiple transformation pathways that converge toward the same low-energy $2\sqrt{3}\times4$ CDW configuration. Although these pathways originate from distinct intermediate CDW states, they ultimately reach nearly degenerate energetically stable phases, demonstrating that different phonon-driven routes can lead to the same ground-state configuration. The results establish a unified phonon-driven cascade mechanism for hierarchical CDW formation in monolayer $\mathrm{1T-VSe}_{2}$ and provide a systematic framework for understanding competing ordered phases in low-dimensional quantum materials. |
| title | Multiple Softening Q-vectors Driving a Cascade of CDW Phases in $\mathrm{1T-VSe}_{2}$ |
| topic | Materials Science |
| url | https://arxiv.org/abs/2605.13458 |