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Charge smoothening and band flattening due to Hartree corrections in twisted bilayer graphene

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Abstract

Doping twisted bilayer graphene away from charge neutrality leads to an enormous buildup of charge inhomogeneities within each moiré unit cell. Here, we show, using unbiased real-space self-consistent Hartree calculations on a relaxed lattice, that Coulomb interactions smoothen this charge imbalance by changing the occupation of earlier identified "ring" orbitals in the AB/BA region and "center" orbitals at the AA region. For hole doping, this implies an increase of the energy of the states at the Γ point, leading to a further flattening of the flat bands and a pinning of the Van Hove singularity at the Fermi level. The charge smoothening will affect the subtle competition between different possible correlated phases.

Original languageEnglish (US)
Article number205114
JournalPhysical Review B
Volume100
Issue number20
DOIs
StatePublished - Nov 11 2019
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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