Transfer learning relaxation, electronic structure and continuum model for 
twisted bilayer MoTe2

Mao, Ning; Xu, Cheng; Li, Jiangxu; Bao, Ting; Liu, Peitao; Xu, Yong; Felser, Claudia; Fu, Liang; Zhang, Yang

doi:10.1038/s42005-024-01754-y

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Transfer learning relaxation, electronic structure and continuum model for twisted bilayer MoTe₂

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Mao, Ning
Inorganic Chemistry, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Felser, Claudia
Claudia Felser, Inorganic Chemistry, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Citation

Mao, N., Xu, C., Li, J., Bao, T., Liu, P., Xu, Y., et al. (2024). Transfer learning relaxation, electronic structure and continuum model for twisted bilayer MoTe₂. Communications Physics, 7: 262, pp. 1-7. doi:10.1038/s42005-024-01754-y.

Cite as: https://hdl.handle.net/21.11116/0000-000F-BF3E-6

Abstract

Large-scale moir & eacute; systems are extraordinarily sensitive, with even minute atomic shifts leading to significant changes in electronic structures. Here, we investigate the lattice relaxation effect on moir & eacute; band structures in twisted bilayer MoTe2 with two approaches: (a) large-scale plane-wave basis first principle calculation down to 2.88 degrees, (b) transfer learning structure relaxation + local-basis first principles calculation down to 1.1 degrees. We use two types of van der Waals corrections: the D2 method of Grimme and the density-dependent energy correction, and find that the density-dependent energy correction yields a continuous evolution of bandwidth with twist angles. Based on the above results. we develop a complete continuum model with a single set of parameters for a wide range of twist angles, and perform many-body simulations at nu = -1, -2/3, -1/3.