Transfer learning relaxation, electronic structure and continuum model for twisted bilayer MoTe<sub>2</sub>

doi:10.1038/s42005-024-01754-y

IMR OpenIR

	Transfer learning relaxation, electronic structure and continuum model for twisted bilayer MoTe₂
	Mao, Ning 1; Xu, Cheng 2,3; Li, Jiangxu 2; Bao, Ting 3; Liu, Peitao 4; Xu, Yong 3; Felser, Claudia 1; Fu, Liang 5; Zhang, Yang 2,6
通讯作者	Zhang, Yang(yangzhang@utk.edu)
	2024-08-03
发表期刊	COMMUNICATIONS PHYSICS
ISSN	2399-3650
卷号	7 期号:1 页码:7
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.
资助者	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
DOI	10.1038/s42005-024-01754-y
收录类别	SCI
语种	英语
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
WOS类目	Physics, Multidisciplinary
WOS记录号	WOS:001283506000003
出版者	NATURE PORTFOLIO
引用统计	被引频次：11[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/188639
专题	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.