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Register a new userFour- and twelve-band low-energy symmetric Hamiltonians and Hubbard parameters for twisted bilayer graphene using ab-initio input
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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.
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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.
We propose a way of obtaining effective low energy Hubbard-like model Hamiltonians from ab initio Quantum Monte Carlo calculations for molecular and extended systems. The Hamiltonian parameters are fit to best match the ab initio two-body density matrices and energies of the ground and excited states, and thus we refer to the method as ab initio density matrix based downfolding (AIDMD). For benzene (a finite system), we find good agreement with experimentally available energy gaps without using any experimental inputs. For graphene, a two dimensional solid (extended system) with periodic boundary conditions, we find the effective on-site Hubbard $U^{*}/t$ to be $1.3 pm 0.2$, comparable to a recent estimate based on the constrained random phase approximation. For molecules, such parameterizations enable calculation of excited states that are usually not accessible within ground state approaches. For solids, the effective Hamiltonian enables large scale calculations using techniques designed for lattice models.
Recently twisted bilayer graphene (t-BLG) emerges as a new strongly correlated physical platform near a magic twist angle, which hosts many exciting phenomena such as the Mott-like insulating phases, unconventional superconducting behavior and emergent ferromagnetism. Besides the apparent significance of band flatness, band topology may be another critical element in determining strongly correlated twistronics yet receives much less attention. Here we report compelling evidence for nontrivial noninteracting band topology of t-BLG moire Dirac bands through a systematic nonlocal transport study, in conjunction with an examination rooted in $K$-theory. The moire band topology of t-BLG manifests itself as two pronounced nonlocal responses in the electron and hole superlattice gaps. We further show that the nonlocal responses are robust to the interlayer electric field, twist angle, and edge termination, exhibiting a universal scaling law. While an unusual symmetry of t-BLG trivializes Berry curvature, we elucidate that two $Z_2$ invariants characterize the topology of the moire Dirac bands, validating the topological edge origin of the observed nonlocal responses. Our findings not only provide a new perspective for understanding the emerging strongly correlated phenomena in twisted van der Waals heterostructures, but also suggest a potential strategy to achieve topologically nontrivial metamaterials from topologically trivial quantum materials based on twist engineering.
We discuss twisted bilayer graphene (TBG) based on a theorem of flat band ferromagnetism put forward by Mielke and Tasaki. According to this theorem, ferromagnetism occurs if the single particle density matrix of the flat band states is irreducible and we argue that this result can be applied to the quasi-flat bands of TBG that emerge around the charge-neutrality point for twist angles around the magic angle $thetasim1.05^circ$. We show that the density matrix is irreducible in this case, thus predicting a ferromagnetic ground state for neutral TBG ($n=0$). We then show that the theorem can also be applied only to the flat conduction or valence bands, if the substrate induces a single-particle gap at charge neutrality. Also in this case, the corresponding density matrix turns out to be irreducible, leading to ferromagnetism at half filling ($n=pm2$).
Flat electronic bands, characteristic of magic-angle twisted bilayer graphene (TBG), host a wealth of correlated phenomena. Early theoretical considerations suggested that, at the magic angle, the Dirac velocity vanishes and the entire width of the moire bands becomes extremely narrow. Yet, this scenario contradicts experimental studies that reveal a finite Dirac velocity as well as bandwidths significantly larger than predicted. Here we use spatially resolved spectroscopy in finite and zero magnetic fields to examine the electronic structure of moire bands and their intricate connection to correlated phases. By following the relative shifts of Landau levels in finite fields, we detect filling-dependent band flattening, that unexpectedly starts already at ~1.3 degrees, well above the magic angle and hence nominally in the weakly correlated regime. We further show that, as the twist angle is reduced, the moire bands become maximally flat at progressively lower doping levels. Surprisingly, when the twist angles reach values for which the maximal flattening occurs at approximate filling of $-2$, $+1$,$+2$,$+3$ electrons per moire unit cell, the corresponding zero-field correlated phases start to emerge. Our observations are corroborated by calculations that incorporate an interplay between the Coulomb charging energy and exchange interactions; together these effects produce band flattening and hence a significant density-of-states enhancement that facilitates the observed symmetry-breaking cascade transitions. Besides emerging phases pinned to integer fillings, we also experimentally identify a series of pronounced correlation-driven band deformations and soft gaps in a wider doping range around $pm 2$ filling where superconductivity is expected. Our results highlight the role of interaction-driven band-flattening in forming robust correlated phases in TBG.
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