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Register a new userAngle-Dependent {it Ab initio} Low-Energy Hamiltonians for a Relaxed Twisted Bilayer Graphene Heterostructure
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We present efficient angle-dependent low-energy Hamiltonians to describe the properties of the twisted bilayer graphene (tBLG) heterostructure, based on {it ab initio} calculations of mechanical relxation and electronic structure. The angle-dependent relaxed atomic geometry is determined by continuum elasticity theory, which induces both in-plane and out-of-plane deformations in the stacked graphene layers. The electronic properties corresponding to the deformed geometry are derived from a Wannier transformation to local interactions obtained from Density Functional Theory calculations. With these {it ab initio} tight-binding Hamiltonians of the relaxed heterostructure, the low-energy effective theories are derived from the projections near Dirac cones at K valleys. For twist angles ranging from 0.7$^circ$ to 4$^circ$, we extract both the intra-layer pseudo-gauge fields and the inter-layer coupling terms in the low-energy Hamiltonians, which extend the conventional low-energy continuum models. We further include the momentum dependent inter-layer scattering terms which give rise to the particle-hole asymmetric features of the electronic structure. Our model Hamiltonians can serve as a starting point for formulating physically meaningful, accurate interacting electron theories.
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A computationally efficient workflow for obtaining low-energy tight-binding Hamiltonians for twisted bilayer graphene, obeying both crystal and time-reversal symmetries, is presented in this work. The Hamiltonians at the first magic angle are generated using the Slater-Koster approach with parameters obtained by a fit to ab-initio data at larger angles. Low-energy symmetric four-band and twelve-band Hamiltonians are constructed using the Wannier90 software. The advantage of our scheme is that the low-energy Hamiltonians are purely real and are obtained with the maximum-localization procedure to reduce the spread of the basis functions. Finally, we compute extended Hubbard parameters for both models within the constrained random phase approximation (cRPA) for screening, which again respect the symmetries. The relevant data and results of this work are freely available via an online repository. The workflow is straightforwardly transferable to other twisted multi-layer materials.
Experiments on bilayer graphene unveiled a fascinating realization of stacking disorder where triangular domains with well-defined Bernal stacking are delimited by a hexagonal network of strain solitons. Here we show by means of numerical simulations that this is a consequence of a structural transformation of the moir{e} pattern inherent of twisted bilayer graphene taking place at twist angles $theta$ below a crossover angle $theta^{star}=1.2^{circ}$. The transformation is governed by the interplay between the interlayer van der Waals interaction and the in-plane strain field, and is revealed by a change in the functional form of the twist energy density. This transformation unveils an electronic regime characteristic of vanishing twist angles in which the charge density converges, though not uniformly, to that of ideal bilayer graphene with Bernal stacking. On the other hand, the stacking domain boundaries form a distinct charge density pattern that provides the STM signature of the hexagonal solitonic network.
Close to a magical angle, twisted bilayer graphene (TBLG) systems exhibit isolated flat electronic bands and, accordingly, strong electron localization. TBLGs have hence been ideal platforms to explore superconductivity, correlated insulating states, magnetism, and quantized anomalous Hall states in reduced dimension. Below a threshold twist angle ($sim$ $1.1^circ$), the TBLG superlattice undergoes lattice reconstruction, leading to a periodic moire structure which presents a marked atomic corrugation. Using a tight-binding framework, this research demonstrates that superlattice reconstruction affects significantly the electronic structure of small-angle TBLGs. The first magic angle at $sim$ $1.1^circ$ is found to be a critical case presenting globally maximized electron localization, thus separating reconstructed TBLGs into two classes with clearly distinct electronic properties. While low-energy Dirac fermions are still preserved at large twist angles $> 1.1 ^circ$, small-angle ($lesssim 1.1^circ$) TBLG systems present common features such as large spatial variation and strong electron localization observed in unfavorable AA stacking regions. However, for small twist angles below $1.1 ^circ$, the relative contribution of the local AA regions is progressively reduced, thus precluding the emergence of further magic angles, in very good agreement with existing experimental evidence.
Van der Waals (vdW) heterostructures ---formed by stacking or growing two-dimensional (2D) crystals on top of each other--- have emerged as a new promising route to tailor and engineer the properties of 2D materials. Twisted bilayer graphene (tBLG), a simple vdW structure where the interference between two misaligned graphene lattices leads to the formation of a moire pattern, is a test bed to study the effects of the interaction and misalignment between layers, key players for determining the electronic properties of these stackings. In this chapter, we present in a pedagogical way the general theory used to describe lattice mismatched and misaligned vdW structures. We apply it to the study of tBLG in the limit of small rotations and see how the coupling between the two layers leads both to an angle dependent renormalization of graphenes Fermi velocity and appearance of low-energy van Hove singularities. The optical response of this system is then addressed by computing the optical conductivity and the dispersion relation of tBLG surface plasmon-polaritons.
Angle disorder is an intrinsic feature of twisted bilayer graphene and other moire materials. Here, we discuss electron transport in twisted bilayer graphene in the presence of angle disorder. We compute the local density of states and the Landauer-Buttiker transmission through an angle disorder barrier of width comparable to the moire period, using a decimation technique based on a real space description. We find that barriers which separate regions where the width of the bands differ by 50% or more lead to a minor suppression of the transmission, and that the transmission is close to one for normal incidence, which is reminiscent of Klein tunneling. These results suggest that transport in twisted bilayer graphene is weakly affected by twist angle disorder.
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