Moiré band model and band gaps of graphene on hexagonal boron nitride

Nearly aligned graphene on hexagonal boron nitride (G/BN) can be accurately modeled by a Dirac Hamiltonian perturbed by smoothly varying moiré pattern pseudospin fields. Here, we present the moiré-band model of G/BN for arbitrary small twist angles under a framework that combines symmetry considerations with input from ab initio calculations. Our analysis of the band gaps at the primary and secondary Dirac points highlights the role of inversion symmetry breaking contributions of the moiré patterns, leading to primary Dirac point gaps when the moiré strains give rise to a finite average mass, and to secondary gaps when the moiré pseudospin components are mixed appropriately. The pseudomagnetic strain fields, which can reach values of up to ∼40 T near symmetry points in the moiré cell stem almost entirely from virtual hopping and dominate over the contributions arising from bond length distortions due to the moiré strains.