Lattice distortions, moiré phonons, and relaxed electronic band structures in magic-angle twisted bilayer graphene
Bo Xie, Jianpeng Liu
Abstract
In this paper, we present a theoretical research on the lattice relaxations, phonon properties, and relaxed electronic structures in magic-angle twisted bilayer graphene (TBG). We construct a continuum elastic model in order to study the lattice dynamics of magic-angle TBG, where both in-plane and out-of-plane lattice displacements are taken into account. The fully relaxed lattice structure calculated using such a model is in quantitative agreement with experimental measurements. Furthermore, we investigate the phonon properties in magic-angle TBG using the continuum elastic model, where both the in-plane and out-of-plane phonon modes are included and treated on equal footing. We identify different types of moir\'e phonons including in-plane sliding modes, soft out-of-plane flexural modes, as well as out-of-plane breathing modes. The latter two types of phonon modes exhibit interesting monopolar, dipolar, quadrupolar, and octupolar-type out-of-plane vibration patterns. Additionally, we explore the impact of the relaxed moir\'e superlattice structure on the electronic band structures of magic-angle TBG using an effective continuum model, which shows nearly exact agreement with those calculated using a microscopic atomistic tight-binding approach. Our paper lays foundation for further studies on the electron-phonon coupling effects and their interplay with electron-electron interactions in magic-angle TBG.