Peitao Liu

Aug 2, 2024 | nature.com | Cheng Xu |Ting Bao |Peitao Liu |Yong Xu

AbstractLarge-scale moiré systems are extraordinarily sensitive, with even minute atomic shifts leading to significant changes in electronic structures. Here, we investigate the lattice relaxation effect on moiré band structures in twisted bilayer MoTe2 with two approaches: (a) large-scale plane-wave basis first principle calculation down to 2.88°, (b) transfer learning structure relaxation + local-basis first principles calculation down to 1.1°.