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arXiv · 2311.14011

Semiclassical analysis of two-scale electronic Hamiltonians for twisted bilayer graphene

Eric Cancès·Long Meng
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Abstract

This paper investigates the mathematical properties of independent-electron models for twisted bilayer graphene by examining the density-of-states of corresponding single-particle Hamiltonians using tools from semiclassical analysis. This study focuses on a specific atomic-scale Hamiltonian $H_{d,\theta}$ constructed from Density-Functional Theory, and a family of moir\'e-scale Hamiltonians $H_{d,K,\theta}^{\rm eff}$ containing the Bistritzer-MacDonald model. The parameter $d$ represents the interlayer distance, and $\theta$ the twist angle. It is shown that the density-of-states of $H_{d,\theta}$ and $H_{d,K,\theta}^{\rm eff}$ admit asymptotic expansions in the twist angle parameter $\epsilon:=\sin(\theta/2)$. The proof relies on a twisted version of the Weyl calculus and a trace formula for an exotic class of pseudodifferential operators suitable for the study of twisted 2D materials. We also show that the density-of-states of $H_{d,\theta}$ admits an asymptotic expansion in $\eta:=\tan(\theta/2)$ and comment on the differences between the expansions in $\epsilon$ and $\eta$.

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Eric Cancès, Long Meng. 2023-11-23. Semiclassical analysis of two-scale electronic Hamiltonians for twisted bilayer graphene. https://arxiv.org/abs/2311.14011

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