paper

Derivation of Wannier orbitals and minimal-basis tight-binding hamiltonians for twisted bilayer graphene: a first-principles approach

arXiv:1907.06282 · doi:10.1103/PhysRevResearch.1.033072

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 \textit{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 and . The models are created using a multi-step Wannier projection technique starting with appropriate 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.

arXiv comment12 pages, 5 figures, 1 table

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