Relaxation Effects in Twisted Bilayer Graphene: a Multi-Scale Approach


Abstract in English

We introduce a multi-scale approach to obtain accurate atomic and electronic structures for atomically relaxed twisted bilayer graphene. High-level exact exchange and random phase approximation (EXX+RPA) correlation data provides the foundation to parametrize systematically improved force fields for molecular dynamic simulations that allow relaxing twisted layered graphene systems containing millions of atoms making possible a fine sweeping of twist angles. These relaxed atomic positions are used as input for tight-binding electronic band-structure calculations where the distance and angle-dependent interlayer hopping terms are extracted from density functional theory calculations and subsequent representation with Wannier orbitals. We benchmark our results against published force fields and widely used tight-binding models and discuss their impact in the spectrum around the flat band energies. We find that our relaxation scheme yields a magic angle of twisted bilayer graphene consistent with experiments between $1.0 sim 1.1$ degree using commonly accepted Fermi velocities of graphene $v_F = 1.0 sim 1.1 times 10^6$ m/s that is enhanced by about 14%-20% compared with often used local density approximation estimates. Finally, we present high-resolution spectral function calculations for comparison with experimental ARPES. Additional force field parameters are provided for hBN-layered materials.

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