Construction of low-energy symmetric Hamiltonians and Hubbard parameters for twisted multilayer systems using ab initio input

Abstract

A computationally efficient workflow for obtaining the low-energy symmetric tight-binding Hamiltonians for twisted multilayer systems is presented in this work. We apply this scheme to twisted bilayer graphene at the first magic angle. As the initial step, the full-energy tight-binding Hamiltonian is generated by the Slater-Koster model with parameters fitted to ab initio data at larger angles. Then, the low-energy symmetric four-band and 12-band Hamiltonians are constructed using the maximum-localization procedure subjected to crysta Show more