Lattice relaxation, electronic structure and continuum model for twisted bilayer MoTe
arXiv preprint arXiv:2311.07533, 2023•arxiv.org
We investigate the lattice relaxation effect on moir\'e band structures in twisted bilayer MoTe
$ _2 $ with two approaches:(a) large-scale plane-wave basis first principle calculation down
to $2.88^{\circ} $,(b) transfer learning structure relaxation+ local-basis first principles
calculation down to $1.1^{\circ} $. 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 …
$ _2 $ with two approaches:(a) large-scale plane-wave basis first principle calculation down
to $2.88^{\circ} $,(b) transfer learning structure relaxation+ local-basis first principles
calculation down to $1.1^{\circ} $. 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 …
We investigate the lattice relaxation effect on moir\'e band structures in twisted bilayer MoTe with two approaches: (a) large-scale plane-wave basis first principle calculation down to , (b) transfer learning structure relaxation + local-basis first principles calculation down to . 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, providing a useful starting point for many body simulation.
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