Quantum Monte Carlo calculation of the binding energy of bilayer graphene

Mostaani, E. and Drummond, N. D. and Fal'ko, V. I. (2015) Quantum Monte Carlo calculation of the binding energy of bilayer graphene. Physical review letters, 115 (11). p. 115501. ISSN 1079-7114

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Abstract

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.

Item Type:
Journal Article
Journal or Publication Title:
Physical review letters
Additional Information:
Date of Acceptance: 17/08/2015 © 2015 American Physical Society
Uncontrolled Keywords:
/dk/atira/pure/subjectarea/asjc/3100
Subjects:
ID Code:
75679
Deposited By:
Deposited On:
28 Sep 2015 11:05
Refereed?:
Yes
Published?:
Published
Last Modified:
12 Jul 2020 05:15