Mean-field Modelling of Moir\'e Materials: A User's Guide with Selected Applications to Twisted Bilayer Graphene

TL;DR

This paper provides a comprehensive review of mean-field theoretical modeling of moiré materials, especially twisted bilayer graphene, including applications to ground states, collective excitations, and domain wall energetics, with practical guidance and open-source tools.

Contribution

It offers a detailed guide to mean-field modeling of moiré materials, illustrating its application to twisted bilayer graphene and introducing new case studies and computational approaches.

Findings

Mean-field theory captures ground states in the chiral-flat limit.

Incommensurate Kekulé spiral order arises from heterostrain effects.

Mean-field methods can analyze domain walls in Chern insulators.

Abstract

We review the theoretical modelling of moir\'e materials, focusing on various aspects of magic-angle twisted bilayer graphene (MA-TBG) viewed through the lens of Hartree-Fock mean-field theory. We first provide an elementary introduction to the continuum modelling of moir\'e bandstructures, and explain how interactions are incorporated to study correlated states. We then discuss how to implement mean-field simulations of ground state structure and collective excitations in this setting. With this background established, we rationalize the power of mean-field approximations in MA-TBG, by discussing the idealized "chiral-flat" strong-coupling limit, in which ground states at electron densities commensurate with the moir\'e superlattice are exactly captured by mean-field ans\"atze. We then illustrate the phenomenological shortcomings of this limit, leading us naturally into a discussion of the intermediate-coupling incommensurate Kekul\'e spiral (IKS) order and its origins in ever-present heterostrain. IKS and its placement within an expanded Hartree-Fock manifold form our first "case study". Our second case study involves time-dependence, and focuses on the collective modes of various broken-symmetry insulators in MA-TBG. As a third and final case study, we return to the strong-coupling picture, which can be stabilized by aligning MA-TBG to an hBN substrate. In this limit, we show how mean field theory can be adapted to the translationally non-invariant setting in order to quantitatively study the energetics of domain walls in orbital Chern insulating states. We close with a discussion of extensions and further applications. Used either as a standalone reference or alongside the accompanying open-source code, this review should enable readers with a basic knowledge of band theory and many-body physics to systematically build and analyze detailed models of generic moir\'e systems.