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

## TL;DR

This paper develops minimal-basis tight-binding models and Wannier orbitals for twisted bilayer graphene, accurately capturing low-energy physics and symmetries, facilitating studies of correlated phenomena.

## Contribution

It introduces a first-principles multi-step Wannier projection method to derive minimal models and orbitals for TBLG, including effects of relaxations and symmetries.

## Key findings

- Constructed eight-band and five-band models for twist angles 1.3° to 0.6°.
- Derived Wannier orbitals incorporating all TBLG symmetries.
- Models reproduce low-energy bands of ab initio tight-binding calculations.

## 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 $1.3^\circ$ and $0.6^\circ$. The models are created using a multi-step Wannier projection technique starting with appropriate $\textit{ab initio}$ $k \cdot p$ 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.