Corpus ID: 199064431

Angle-Dependent {\it Ab initio} Low-Energy Hamiltonians for a Relaxed Twisted Bilayer Graphene Heterostructure

@article{Fang2019AngleDependentA,
title={Angle-Dependent \{\it Ab initio\} Low-Energy Hamiltonians for a Relaxed Twisted Bilayer Graphene Heterostructure},
author={Shiang Fang and Stephen Carr and Ziyan Zhu and Daniel Massatt and Efthimios Kaxiras},
journal={arXiv: Mesoscale and Nanoscale Physics},
year={2019}
}
• S. Fang, +2 authors E. Kaxiras
• Published 31 July 2019
• Physics
• arXiv: Mesoscale and Nanoscale Physics
We present efficient angle-dependent low-energy Hamiltonians to describe the properties of the twisted bilayer graphene (tBLG) heterostructure, based on {\it ab initio} calculations of mechanical relxation and electronic structure. The angle-dependent relaxed atomic geometry is determined by continuum elasticity theory, which induces both in-plane and out-of-plane deformations in the stacked graphene layers. The electronic properties corresponding to the deformed geometry are derived from a… Expand

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