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- W4288088596 abstract "We present a multiscale density functional theory (DFT) informed molecular dynamics and tight-binding approach to capture the interdependent atomic and electronic structures of twisted bilayer graphene. We calibrate the flat band magic angle to be at ${ensuremath{theta}}_{mathrm{M}}=1.{08}^{ensuremath{circ}}$ by rescaling the interlayer tunneling for different atomic structure relaxation models as a way to resolve the indeterminacy of existing atomic and electronic structure models whose predicted magic angles vary widely between $0.{9}^{ensuremath{circ}}$ and $1.{3}^{ensuremath{circ}}$. The interatomic force fields are built using input from various stacking and interlayer distance-dependent DFT total energies including the exact exchange and random phase approximation ($mathrm{EXX}+mathrm{RPA}$). We use a Fermi velocity of ${ensuremath{upsilon}}_{mathrm{F}}ensuremath{simeq}{10}^{6}$ m/s for graphene that is enhanced by $ensuremath{sim}15%$ over the local density approximation (LDA) values. Based on this atomic and electronic structure model we obtain high-resolution spectral functions comparable with experimental angle-resolved photoemission spectroscopy. Our analysis of the interdependence between the atomic and electronic structures indicates that the intralayer elastic parameters compatible with the DFT-LDA, which are stiffer by $ensuremath{sim}30%$ than widely used reactive empirical bond order force fields, can combine with $mathrm{EXX}+mathrm{RPA}$ interlayer potentials to yield the magic angle at $ensuremath{sim}1.{08}^{ensuremath{circ}}$ without further rescaling of the interlayer tunneling." @default.
- W4288088596 created "2022-07-28" @default.
- W4288088596 creator A5012863529 @default.
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- W4288088596 date "2022-09-12" @default.
- W4288088596 modified "2023-10-15" @default.
- W4288088596 title "Relaxation effects in twisted bilayer graphene: A multiscale approach" @default.
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- W4288088596 doi "https://doi.org/10.1103/physrevb.106.115410" @default.
- W4288088596 hasPublicationYear "2022" @default.
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