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Register a new userRelaxation Effects in Twisted Bilayer Graphene: a Multi-Scale Approach
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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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We investigate the effects of lithium intercalation in twisted bilayers of graphene, using first-principles electronic structure calculations. To model this system we employ commensurate supercells that correspond to twist angles of 7.34$^circ$ and 2.45$^circ$. From the energetics of lithium absorption we demonstrate that for low Li concentration the intercalants cluster in the AA regions with double the density of a uniform distribution. The charge donated by the Li atoms to the graphene layers results in modifications to the band structure that can be qualitatively captured using a continuum model with modified interlayer couplings in a region of parameter space that has yet to be explored either experimentally or theoretically. Thus, the combination of intercalation and twisted layers simultaneously provides the means for spatial control over material properties and an additional knob with which to tune moire physics in twisted bilayers of graphene, with potential applications ranging from energy storage and conversion to quantum information.
Twisted van der Waals (vdW) heterostructures have recently emerged as an attractive platform to study tunable correlated electron systems. However, the quantum mechanical nature of vdW heterostructures makes their theoretical and experimental exploration laborious and expensive. Here we present a simple platform to mimic the behavior of twisted vdW heterostructures using acoustic metamaterials comprising of interconnected air cavities in a steel plate. Our classical analog of twisted bilayer graphene shows much of the same behavior as its quantum counterpart, including mode localization at a magic angle of about 1.1 degrees. By tuning the thickness of the interlayer membrane, we reach a regime of strong interactions more than three times higher than the feasible range of twisted bilayer graphene under pressure. In this regime, we find the magic angle as high as 6.01 degrees, corresponding to a far denser array of localized modes in real space and further increasing their interaction strength. Our results broaden the capabilities for cross-talk between quantum mechanics and acoustics, as vdW metamaterials can be used both as simplified models for exploring quantum systems and as a means for translating interesting quantum effects into acoustics.
Flatbands with extremely narrow bandwidths on the order of a few mili-electron volts can appear in twisted multilayer graphene systems for appropriate system parameters. Here we investigate the electronic structure of a twisted bi-bilayer graphene, or twisted double bilayer graphene, to find the parameter space where isolated flatbands can emerge as a function of twist angle, vertical pressure, and interlayer potential differences. We find that in twisted bi-bilayer graphene the bandwidth is generally flatter than in twisted bilayer graphene by roughly up to a factor of two in the same parameter space of twist angle $theta$ and interlayer coupling $omega$, making it in principle simpler to tailor narrow bandwidth flatbands. Application of vertical pressure can enhance the first magic angle in minimal models at $theta sim 1.05^{circ}$ to larger values of up to $theta sim 1.5^{circ}$ when $ P sim 2.5$~GPa, where $theta propto omega/ upsilon_{F}$. Narrow bandwidths are expected in bi-bilayers for a continuous range of small twist angles, i.e. without magic angles, when intrinsic bilayer gaps open by electric fields, or due to remote hopping terms. We find that moderate vertical electric fields can contribute in lifting the degeneracy of the low energy flatbands by enhancing the primary gap near the Dirac point and the secondary gap with the higher energy bands. Distinct valley Chern bands are expected near $0^{circ}$ or $180^{circ}$ alignments.
We present transport measurements of bilayer graphene with 1.38{deg} interlayer twist and apparent additional alignment to its hexagonal boron nitride cladding. As with other devices with twist angles substantially larger than the magic angle of 1.1{deg}, we do not observe correlated insulating states or band reorganization. However, we do observe several highly unusual behaviors in magnetotransport. For a large range of densities around half filling of the moire bands, magnetoresistance is large and quadratic. Over these same densities, the magnetoresistance minima corresponding to gaps between Landau levels split and bend as a function of density and field. We reproduce the same splitting and bending behavior in a simple tight-binding model of Hofstadters butterfly on a square lattice with anisotropic hopping terms. These features appear to be a generic class of experimental manifestations of Hofstadters butterfly and may provide insight into the emergent states of twisted bilayer graphene.
The effects of the long range electrostatic interaction in twisted bilayer graphene are described using the Hartree-Fock approximation. The results show a significant dependence of the band widths and shapes on electron filling, and the existence of broken symmetry phases at many densities, either valley/spin polarized, with broken sublattice symmetry, or both.
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