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| Hauptverfasser: | , , , , , , , , , , |
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| Format: | Preprint |
| Veröffentlicht: |
2024
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| Schlagworte: | |
| Online-Zugang: | https://arxiv.org/abs/2411.08108 |
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| _version_ | 1866915016550121472 |
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| author | Zhang, Yan Pi, Hanqi Liu, Jiaxuan Miao, Wangqian Qi, Ziyue Regnault, Nicolas Weng, Hongming Dai, Xi Bernevig, B. Andrei Wu, Quansheng Yu, Jiabin |
| author_facet | Zhang, Yan Pi, Hanqi Liu, Jiaxuan Miao, Wangqian Qi, Ziyue Regnault, Nicolas Weng, Hongming Dai, Xi Bernevig, B. Andrei Wu, Quansheng Yu, Jiabin |
| contents | We develop a comprehensive method to construct analytical continuum models for moiré systems directly from first-principle calculations without any parameter fitting. The core idea of this method is to interpret the terms in the continuum model as a basis, allowing us to determine model parameters as coefficients of this basis through Gram-Schmidt orthogonalization. We apply our method to twisted MoTe$_2$ and WSe$_2$ with twist angles ranging from 2.13$^\circ$ to 3.89$^\circ$, producing continuum models that exhibit excellent agreement with both energy bands and wavefunctions obtained from first-principles calculations. We further propose a strategy to integrate out the higher-energy degrees of freedom to reduce the number of the parameters in the model without sacrificing the accuracy for low-energy bands. Our findings reveal that decreasing twist angles typically need an increasing number of harmonics in the moiré potentials to accurately replicate first-principles results. We provide parameter values for all derived continuum models, facilitating further robust many-body calculations. Our approach is general and applicable to any commensurate moiré materials accessible by first-principles calculations. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2411_08108 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Universal Moiré-Model-Building Method without Fitting: Application to Twisted MoTe$_2$ and WSe$_2$ Zhang, Yan Pi, Hanqi Liu, Jiaxuan Miao, Wangqian Qi, Ziyue Regnault, Nicolas Weng, Hongming Dai, Xi Bernevig, B. Andrei Wu, Quansheng Yu, Jiabin Mesoscale and Nanoscale Physics Materials Science Strongly Correlated Electrons We develop a comprehensive method to construct analytical continuum models for moiré systems directly from first-principle calculations without any parameter fitting. The core idea of this method is to interpret the terms in the continuum model as a basis, allowing us to determine model parameters as coefficients of this basis through Gram-Schmidt orthogonalization. We apply our method to twisted MoTe$_2$ and WSe$_2$ with twist angles ranging from 2.13$^\circ$ to 3.89$^\circ$, producing continuum models that exhibit excellent agreement with both energy bands and wavefunctions obtained from first-principles calculations. We further propose a strategy to integrate out the higher-energy degrees of freedom to reduce the number of the parameters in the model without sacrificing the accuracy for low-energy bands. Our findings reveal that decreasing twist angles typically need an increasing number of harmonics in the moiré potentials to accurately replicate first-principles results. We provide parameter values for all derived continuum models, facilitating further robust many-body calculations. Our approach is general and applicable to any commensurate moiré materials accessible by first-principles calculations. |
| title | Universal Moiré-Model-Building Method without Fitting: Application to Twisted MoTe$_2$ and WSe$_2$ |
| topic | Mesoscale and Nanoscale Physics Materials Science Strongly Correlated Electrons |
| url | https://arxiv.org/abs/2411.08108 |