Atomistic theory of the moir Hofstadter butterfly in magic-angle graphene

We present here a Hofstadter's butterfly spectrum for the magic-angle twisted bilayer graphene obtained using an ab initio-based multimillion -atom tight-binding model. We incorporate a hexagonal boron nitride substrate and out -of -plane atomic relaxation. The effects of a magnetic field are introduced via the Peierls modification of the long -range tight-binding matrix elements and the Zeeman spin splitting effects. A nanoribbon geometry is studied, and the quantum size effects for the sample widths up to 1 mu m are analyzed both for a large energy window and for the flat band around the Fermi level. For sufficiently wide ribbons, where the role of the finite geometry is minimized, we obtain and plot the Hofstadter spectrum and identify the in -gap Chern numbers by counting the total number of chiral edge states crossing these gaps. Subsequently, we examine the Wannier diagrams to identify the insulating states at charge neutrality. We establish the presence of three types of electronic states: moire, mixed, and conventional. These states describe both the bulk Landau levels and the edge states crossing gaps in the spectrum. The evolution of the bulk moire flat band wave functions in the magnetic field is investigated, predicting a decay of the electronic density from the moire centers as the magnetic flux increases. Furthermore, the spatial properties of the three types of edge states are studied, illustrating the evolution of their localization as a function of the nanoribbon momentum.