Transfer learning relaxation, electronic structure and continuum model for twisted bilayer MoTe2
文献类型：期刊论文
| 作者 | Mao, Ning1; Xu, Cheng2,3; Li, Jiangxu2; Bao, Ting3; Liu, Peitao4; Xu, Yong3; Felser, Claudia1; Fu, Liang5; Zhang, Yang2,6 |
| 刊名 | COMMUNICATIONS PHYSICS
 |
| 出版日期 | 2024-08-03 |
| 卷号 | 7期号:1页码:7 |
| ISSN号 | 2399-3650 |
| DOI | 10.1038/s42005-024-01754-y |
| 通讯作者 | Zhang, Yang(yangzhang@utk.edu) |
| 英文摘要 | 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. |
| 资助项目 | Catalyst Fund of the Canadian Institute for Advanced Research ; AI Tennessee Initiative at the University of Tennessee Knoxville ; National Science Foundation Materials Research Science and Engineering Center program through the UT Knoxville Center for Advanced Materials and Manufacturing[DMR-2309083] ; AI Tennessee Initiative |
| WOS研究方向 | Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:001283506000003 |
| 出版者 | NATURE PORTFOLIO |
| 资助机构 | Catalyst Fund of the Canadian Institute for Advanced Research ; AI Tennessee Initiative at the University of Tennessee Knoxville ; National Science Foundation Materials Research Science and Engineering Center program through the UT Knoxville Center for Advanced Materials and Manufacturing ; AI Tennessee Initiative |
| 源URL |  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 通讯作者 | Zhang, Yang |
| 作者单位 | 1.Max Planck Inst Chem Phys Solids, D-01187 Dresden, Germany 2.Univ Tennessee, Dept Phys & Astron, Knoxville, TN 37996 USA 3.Tsinghua Univ, Dept Phys, Beijing 100084, Peoples R China 4.Chinese Acad Sci, Inst Met Res, Shenyang 110016, Peoples R China 5.MIT, Dept Phys, Cambridge, MA 02139 USA 6.Univ Tennessee, Min H Kao Dept Elect Engn & Comp Sci, Knoxville, TN 37996 USA |
| 推荐引用方式 GB/T 7714 | Mao, Ning,Xu, Cheng,Li, Jiangxu,et al. Transfer learning relaxation, electronic structure and continuum model for twisted bilayer MoTe2[J]. COMMUNICATIONS PHYSICS,2024,7(1):7. |
| APA | Mao, Ning.,Xu, Cheng.,Li, Jiangxu.,Bao, Ting.,Liu, Peitao.,...&Zhang, Yang.(2024).Transfer learning relaxation, electronic structure and continuum model for twisted bilayer MoTe2.COMMUNICATIONS PHYSICS,7(1),7. |
| MLA | Mao, Ning,et al."Transfer learning relaxation, electronic structure and continuum model for twisted bilayer MoTe2".COMMUNICATIONS PHYSICS 7.1(2024):7. |
入库方式： OAI收割
来源：金属研究所
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