Derivation of Wannier orbitals and minimal-basis tight-binding Hamiltonians for twisted bilayer graphene: First-principles approach

Abstract

Twisted bilayer graphene (TBLG) has emerged as an important platform for studying correlated phenomena, including unconventional superconductivity, in two-dimensional systems. The complexity of the atomic-scale structures in TBLG has made even the study of single-particle physics at low energies around the Fermi level, quite challenging. Our goal here is to provide a convenient and physically motivated picture of single-particle physics in TBLG using reduced models with the smallest possible number of localized orbitals. The reduced models exactly reproduce the low-energy bands of ab initio tight-binding models, including the effects of atomic relaxations. Furthermore, we obtain for the first time the corresponding Wannier orbitals that incorporate all symmetries of TBLG, which are also calculated as a function of angle, a requisite first step towards incorporating electron interaction effects. We construct eight-band and five-band models for the low-energy states for twist angles between 1.3 and 0.6. The models are created using a multistep Wannier projection technique starting with appropriate ab initio k·p continuum Hamiltonians. Our procedure can also readily capture the perturbative effects of substrates and external displacement fields while offering a significant reduction in complexity for studying electron-electron correlation phenomena in realistic situations.