Ning Mao - Transfer learning on Lattice relaxation, electronic structure and continuum model for twisted bilayer MoTe2

  • Date: Dec 9, 2024
  • Time: 02:00 PM - 03:30 PM (Local Time Germany)
  • Location: MPI CPfS
  • Room: Seminar rooms 1-2
 Ning Mao - Transfer learning on Lattice relaxation, electronic structure and continuum model for twisted bilayer MoTe<sub>2</sub>
Abstract: We investigate the lattice relaxation effect on moir´e band structures in twisted bilayer MoTe2 with two approaches: (a) large-scale plane-wave basis first principle calculation down to 2.88 deg, (b) transfer learning structure relaxation + local-basis first principles calculation down to 1.1 deg. Two types of van der Waals corrections have been examined: the D2 method of Grimme and the density-dependent energy correction. We note the density-dependent energy correction yields a continuous evolution of bandwidth with twist angles. Including second harmonic of intralayer potential/interlayer tunneling and the strain induced gauge field, we develop a more complete continuum model with a single set of parameters for a wide range of twist angles, and perform many-body simulations at v=-1,-2/3, -1/3. We further identify a series of C=1 Chern bands around 2 from Wilson loop and edges state calculation, which serves as the foundation point for even-denominator non-Abelian states.

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