Electronic Observables for Relaxed Bilayer 2D Heterostructures in Momentum Space

09/30/2021

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by   Daniel Massatt, et al.

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We generalize the transformations and duality found in incommensurate 2D systems between real space, configuration space, momentum space, and reciprocal space to study electronic observables of incommensurate bilayers in the tight-binding framework using a wide class of applicable Hamiltonians. We then apply this generalization to obtain the effects of mechanical relaxation on nearly aligned materials in momentum space, which produce in-plane incommensurate scattering. The relaxation scattering is long-ranged in this case, which likewise changes the momentum space numerical scheme convergence rate. We study this convergence theoretically, and perform a numerical study on twisted bilayer graphene at small angles with mechanical relaxation.