Itinerant magnetism in the triangular-lattice Hubbard model at half doping: Application to twisted transition metal dichalcogenides
Abstract:
We use unrestricted Hartree-Fock, density matrix renormalization group, and variational projected entangled-pair state calculations to investigate the ground-state phase diagram of the triangular-lattice Hubbard model at “half doping” relative to single occupancy, i.e., at fillings of electrons per site. The electron-doped case has a nested Fermi surface in the noninteracting limit, and hence a weak-coupling instability toward density-wave orders whose wave vectors are determined by Fermi-surface nesting conditions. We find that at moderate-to-strong interaction strengths, other spatially modulated orders arise, with wave vectors distinct from the nesting vectors. In particular, we identify a series of closely competing, itinerant long-wavelength magnetically ordered states, yielding to uniform ferromagnetic order at the largest interaction strengths. For half-hole doping and a similar range of interaction strengths, our data indicate that magnetic orders are most likely absent.Mean-field modeling of moiré materials: a user's guide with selected applications to twisted bilayer graphene
Abstract:
We review the theoretical modeling of moiré materials, focusing on various aspects of magic-angle twisted bilayer graphene (MA-TBG) viewed through the lens of Hartree–Fock mean-field theory. We first provide an elementary introduction to the continuum modeling of moiré bandstructures, and explain how interactions are incorporated to study correlated states. We then discuss how to implement mean-field simulations of ground state structure and collective excitations in this setting. With this background established, we rationalize the power of mean-field approximations in MA-TBG, by discussing the idealized ‘chiral-flat’ strong-coupling limit, in which ground states at electron densities commensurate with the moiré superlattice are exactly captured by mean-field ansätze. We then illustrate the phenomenological shortcomings of this limit, leading us naturally into a discussion of the intermediate-coupling incommensurate Kekulé spiral (IKS) order and its origins in ever-present heterostrain. IKS and its placement within an expanded Hartree–Fock manifold form our first ‘case study’. Our second case study involves time-dependence, and focuses on the collective modes of various broken-symmetry insulators in MA-TBG. As a third and final case study, we return to the strong-coupling picture, which can be stabilized by aligning MA-TBG to an hBN substrate. In this limit, we show how mean field theory can be adapted to the translationally non-invariant setting in order to quantitatively study the energetics of domain walls in orbital Chern insulating states. We close with a discussion of extensions and further applications. Used either as a standalone reference or alongside the accompanying open-source code, this review should enable readers with a basic knowledge of band theory and many-body physics to systematically build and analyze detailed models of generic moiré systems.