Registry-dependent potential energy and lattice corrugation of twisted bilayer graphene from quantum Monte Carlo

K Krongchon and T Rakib and S Pathak and E Ertekin and HT Johnson and LK Wagner, PHYSICAL REVIEW B, 108, 235403 (2023).

DOI: 10.1103/PhysRevB.108.235403

An uncertainty in studying twisted bilayer graphene (TBG) is the minimum-energy geometry, which strongly affects the electronic structure. The minimum-energy geometry is determined by the potential- energy surface, which is dominated by van der Waals (vdW) interactions. In this paper, large-scale diffusion quantum Monte Carlo (QMC) simulations are performed to evaluate the energy of bilayer graphene at various interlayer distances for four stacking registries. An accurate registry-dependent potential is fit to the QMC data and is used to describe interlayer interactions in the geometry of near-magic-angle TBG. The band structure for the optimized geometry is evaluated using the accurate local-environment tight-binding model. We find that compared to QMC, DFTbased vdW interactions can result in errors in the corrugation magnitude by a factor of 2 or more near the magic angle. The error in corrugation then propagates to the flat bands in twisted bilayer graphene, where the error in corrugation can affect the bandwidth by about 30% and can change the nature and degeneracy of the flat bands.

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