A simple derivation of moir\'e-scale continuous models for twisted bilayer graphene

TL;DR

This paper derives a simplified, first-principles-based model for twisted bilayer graphene that extends the Bistritzer-MacDonald model by including additional terms, enabling parameter estimation directly from density functional theory calculations.

Contribution

It introduces a novel derivation method for TBG models from DFT without relying on tight-binding assumptions, providing a way to compute model parameters from first-principles.

Findings

Derived a TBG model similar to BM but with extra terms.

Estimated model parameters from DFT matching experimental values.

Validated BM model as an accurate approximation with specific parameters.

Abstract

We provide a formal derivation of a reduced model for twisted bilayer graphene (TBG) from Density Functional Theory. Our derivation is based on a variational approximation of the TBG Kohn-Sham Hamiltonian and asymptotic limit techniques. In contrast with other approaches, it does not require the introduction of an intermediate tight-binding model. The so-obtained model is similar to that of the Bistritzer-MacDonald (BM) model but contains additional terms. Its parameters can be easily computed from Kohn-Sham calculations on single-layer graphene and untwisted bilayer graphene with different stackings. It allows one in particular to estimate the parameters $w_{\rm AA}$ and $w_{\rm AB}$ of the BM model from first-principles. The resulting numerical values, namely $w_{\rm AA}= w_{\rm AB} \simeq 126$ meV for the experimental interlayer mean distance are in good agreement with the empirical values $w_{\rm AA}= w_{\rm AB}=110$ meV obtained by fitting to experimental data. We also show that if the BM parameters are set to $w_{\rm AA}= w_{\rm AB} \simeq 126$ meV, the BM model is an accurate approximation of our reduced model.