Bibliographic Details
| Title: |
Transfer learning relaxation, electronic structure and continuum model for twisted bilayer MoTe2 |
| Authors: |
Ning Mao, Cheng Xu, Jiangxu Li, Ting Bao, Peitao Liu, Yong Xu, Claudia Felser, Liang Fu, Yang Zhang |
| Source: |
Communications Physics, Vol 7, Iss 1, Pp 1-7 (2024) |
| Publisher Information: |
Nature Portfolio, 2024. |
| Publication Year: |
2024 |
| Collection: |
LCC:Astrophysics
LCC:Physics |
| Subject Terms: |
Astrophysics, QB460-466, Physics, QC1-999 |
| More Details: |
Abstract Large-scale moiré systems are extraordinarily sensitive, with even minute atomic shifts leading to significant changes in electronic structures. Here, we investigate the lattice relaxation effect on moiré band structures in twisted bilayer MoTe2 with two approaches: (a) large-scale plane-wave basis first principle calculation down to 2.88°, (b) transfer learning structure relaxation + local-basis first principles calculation down to 1.1°. 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 ν = −1, −2/3, −1/3. |
| Document Type: |
article |
| File Description: |
electronic resource |
| Language: |
English |
| ISSN: |
2399-3650 |
| Relation: |
https://doaj.org/toc/2399-3650 |
| DOI: |
10.1038/s42005-024-01754-y |
| Access URL: |
https://doaj.org/article/ef0dad6d9859402b9454982f2a7eb0f9 |
| Accession Number: |
edsdoj.f0dad6d9859402b9454982f2a7eb0f9 |
| Database: |
Directory of Open Access Journals |
