Analytical solution for the relaxed atomic configuration of twisted bilayer graphene including heterostrain

TL;DR

This paper derives an analytical solution for the atomic relaxation in twisted bilayer graphene, accounting for heterostrain, and compares models with experimental data, providing accurate approximations above the first magic angle.

Contribution

It introduces a new analytical method to approximate atomic relaxation in twisted bilayer graphene, including heterostrain, valid above the first magic angle.

Findings

Good agreement with experimental Bragg interferometry data

Closed-form expressions for relaxed configurations with heterostrain

Analytical solutions valid above the first magic angle

Abstract

Continuum atomic relaxation models for twisted bilayer graphene involve minimization of the sum of intralayer elastic energy and interlayer adhesion energy. The elastic energy favors a rigid twist i.e. no distortion in the twisted honeycomb lattices, while the adhesion energy favors Bernal stacking and breaking the relaxation into triangular AB and BA stacked domains. We compare the results of two relaxation models with the published Bragg interferometry data, finding good agreement with one of the models. We then provide a method for finding a highly accurate approximation to the solution of this model which holds above the twist angle of $\approx0.7^\circ$ and thus covers the first magic angle. We find closed form expressions in the absence, as well as in the presence, of external heterostrain. These expressions are not written as a Taylor series in the ratio of adhesion and elastic energy, because, as we show, the radius of convergence of such a series is too small to access the first magic angle.