Journal
PHYSICAL REVIEW LETTERS
Volume 115, Issue 11, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.115.115501
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Funding
- UK Engineering and Physical Sciences Research Council (EPSRC)
- N8 consortium
- EPSRC [EP/K000225/1]
- ARCHER UK National Supercomputing Service
- EPSRC [EP/K005014/1, EP/K000209/1, EP/K000225/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/K000225/1, EP/M507015/1, EP/K000209/1, EP/K005014/1] Funding Source: researchfish
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We report diffusion quantum Monte Carlo calculations of the interlayer binding energy of bilayer graphene. We find the binding energies of the AA-and AB-stacked structures at the equilibrium separation to be 11.5(9) and 17.7(9) meV/atom, respectively. The out-of-plane zone-center optical phonon frequency predicted by our binding-energy curve is consistent with available experimental results. As well as assisting the modeling of interactions between graphene layers, our results will facilitate the development of van der Waals exchange-correlation functionals for density functional theory calculations.
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