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Berlin 2024 – wissenschaftliches Programm

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HL: Fachverband Halbleiterphysik

HL 53: 2D Materials and Heterostructures: (Twisted) Bilayers (joint session HL/TT)

HL 53.1: Vortrag

Freitag, 22. März 2024, 09:30–09:45, EW 201

Lattice relaxation, electronic structure and continuum model for twisted bilayer MoTe2 — •Ning Mao1, Cheng Xu2,3, Jiangxu Li2, Ting Bao3, Peitao Liu4, Yong Xu3, Claudia Felser1, Liang Fu5, and Yang Zhang2,61Max Planck Institute for Chemical Physics of Solids, 01187, Dresden, Germany — 2Department of Physics and Astronomy, University of Tennessee, Knoxville, TN 37996, USA — 3Department of Physics, Tsinghua University, Beijing 100084, China — 4Institute of Metal Research, Chinese Academy of Sciences, 110016 Shenyang, China — 5Department of Physics, Massachusetts Institute of Technology, Cambridge, MA 02139, USA — 6Min H. Kao Department of Electrical Engineering and Computer Science, University of Tennessee, Knoxville, Tennessee 37996, USA

Our study delves into the effect of lattice relaxation on the moiré band structures of twisted bilayer MoTe2, implemented by large-scale first-principles calculations and transfer learning neural network. Throughout our study, we have incorporated two van der Waals correction methods: the Grimme D2 method and a density-dependent energy correction. Notably, the latter method demonstrates a continuous evolution of bandwidth with respect to twist angles. Our findings reveal the critical role of in-plane lattice displacements, which generate substantial pseudomagnetic fields, reaching up to 250 T. Building on these insights, we have developed a comprehensive continuum model with a single set of parameters for a wide range of twist angles, providing a useful starting point for many-body simulation.

Keywords: large-scale first-principles calculations; machine learning; moiré heterostructure; continuum model; lattice relaxation effect

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