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Register a new userHartree-Fock study of the moire Hubbard model for twisted bilayer transition metal dichalcogenides
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Twisted bilayer transition metal dichalcogenides have emerged as important model systems for the investigation of correlated electron physics because their interaction strength, carrier concentration, band structure, and inversion symmetry breaking are controllable by device fabrication, twist angle, and most importantly, gate voltage, which can be varied in situ. The low energy physics of some of these materials has been shown to be described by a moire Hubbard model generalized from the usual Hubbard model by the addition of strong, tunable spin orbit coupling and inversion symmetry breaking. In this work, we use a Hartree-Fock approximation to reach a comprehensive understanding of the moire Hubbard model on the mean field level. We determine the magnetic and metal-insulator phase diagrams, and assess the effects of spin orbit coupling, inversion symmetry breaking, and the tunable van Hove singularity. We also consider the spin and orbital effects of applied magnetic fields. This work provides guidance for experiments and sets the stage for beyond mean-field calculations.
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The crystal structure of a material creates a periodic potential that electrons move through giving rise to the electronic band structure of the material. When two-dimensional materials are stacked, the twist angle between the layers becomes an additional degree freedom for the resulting heterostructure. As this angle changes, the electronic band structure is modified leading to the possibility of flat bands with localized states and enhanced electronic correlations. In transition metal dichalcogenides, flat bands have been theoretically predicted to occur for long moire wavelengths over a range of twist angles around 0 and 60 degrees giving much wider versatility than magic angle twisted bilayer graphene. Here we show the existence of a flat band in the electronic structure of 3{deg} and 57.5{deg} twisted bilayer WSe2 samples using scanning tunneling spectroscopy. Direct spatial mapping of wavefunctions at the flat band energy have shown that the flat bands are localized differently for 3{deg} and 57.5{deg}, in excellent agreement with first-principle density functional theory calculations.
Motivated by the recently observed insulating states in twisted bilayer graphene, we study the nature of the correlated insulating phases of the twisted bilayer graphene at commensurate filling fractions. We use the continuum model and project the Coulomb interaction onto the flat bands to study the ground states by using a Hartree-Fock approximation. In the absence of the hexagonal boron nitride substrate, the ground states are the intervalley coherence states at charge neutrality (filling $ u$ = 0, or four electrons per moire cell) and at $ u$ = -1/4 and -1/2 (three and two electrons per cell, respectively) and the $C_2mathcal{T}$ symmetry-broken state at $ u$= -3/4 (one electron per cell). The hexagonal boron nitride substrate drives the ground states at all $ u$ into $C_2mathcal{T}$ symmetry broken-states. Our results provide good reference points for further study of the rich correlated physics in the twisted bilayer graphene.
Experimental demonstrations of tunable correlation effects in magic-angle twisted bilayer graphene have put two-dimensional moire quantum materials at the forefront of condensed-matter research. Other twisted few-layer graphitic structures, boron-nitride, and homo- or hetero-stacks of transition metal dichalcogenides (TMDs) have further enriched the opportunities for analysis and utilization of correlations in these systems. Recently, within the latter material class, strong spin-orbit coupling or excitonic physics were experimentally explored. The observation of a Mott insulating state and other fascinating collective phenomena such as generalized Wigner crystals, stripe phases and quantum anomalous Hall insulators confirmed the relevance of many-body interactions, and demonstrated the importance of their extended range. Since the interaction, its range, and the filling can be tuned experimentally by twist angle, substrate engineering and gating, we here explore Fermi surface instabilities and resulting phases of matter of hetero-bilayer TMDs. Using an unbiased renormalization group approach, we establish in particular that hetero-bilayer TMDs are unique platforms to realize topological superconductivity with winding number $|mathcal{N}|=4$. We show that this state reflects in pronounced experimental signatures, such as distinct quantum Hall features.
A simple and commonly employed approximate technique with which one can examine spatially disordered systems when strong electronic correlations are present is based on the use of real-space unrestricted self-consistent Hartree-Fock wave functions. In such an approach the disorder is treated exactly while the correlations are treated approximately. In this report we critique the success of this approximation by making comparisons between such solutions and the exact wave functions for the Anderson-Hubbard model. Due to the sizes of the complete Hilbert spaces for these problems, the comparisons are restricted to small one-dimensional chains, up to ten sites, and a 4x4 two-dimensional cluster, and at 1/2 filling these Hilbert spaces contain about 63,500 and 166 million states, respectively. We have completed these calculations both at and away from 1/2 filling. This approximation is based on a variational approach which minimizes the Hartree-Fock energy, and we have completed comparisons of the exact and Hartree-Fock energies. However, in order to assess the success of this approximation in reproducing ground-state correlations we have completed comparisons of the local charge and spin correlations, including the calculation of the overlap of the Hartree-Fock wave functions with those of the exact solutions. We find that this approximation reproduces the local charge densities to quite a high accuracy, but that the local spin correlations, as represented by < S_i . S_j >, are not as well represented. In addition to these comparisons, we discuss the properties of the spin degrees of freedom in the HF approximation, and where in the disorder-interaction phase diagram such physics may be important.
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.
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