Minimal model for low-energy electronic states of twisted bilayer graphene

10 Jan 2019  ·  Stephen Carr, Shiang Fang, Ziyan Zhu, Efthimios Kaxiras ·

We introduce a physically motivated minimal model for the electronic structure of twisted bilayer graphene (tBLG), which incorporates the crucial role of lattice relaxation. Our model, based on $k \cdot p$ perturbation theory, combines the accuracy of DFT calculations through effective tight-binding Hamiltonians with the computational efficiency and complete control of the twist angle offered by continuum models. The inclusion of relaxation significantly changes the bandstructure at the first magic-angle twist corresponding to flat bands near the Fermi level (the "low-energy" states), and eliminates the appearance of a second magic-angle twist. We argue that the minimal model for the low-energy states of tBLG consists of ten bands, necessary to capture the changes in electronic states as a function of twist angle. We also provide information on the nature of these bands through their wavefunctions, which is closely tied to the features of the atomic relaxation.

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Mesoscale and Nanoscale Physics