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Quantum Monte Carlo calculation of the binding energy of bilayer graphene

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Quantum Monte Carlo calculation of the binding energy of bilayer graphene. / Mostaani, E.; Drummond, N. D.; Fal'ko, V. I.
In: Physical review letters, Vol. 115, No. 11, 11.09.2015, p. 115501.

Research output: Contribution to Journal/Magazine › Journal article › peer-review

Harvard

Mostaani, E, Drummond, ND & Fal'ko, VI 2015, 'Quantum Monte Carlo calculation of the binding energy of bilayer graphene', Physical review letters, vol. 115, no. 11, pp. 115501. https://doi.org/10.1103/PhysRevLett.115.115501

APA

Mostaani, E., Drummond, N. D., & Fal'ko, V. I. (2015). Quantum Monte Carlo calculation of the binding energy of bilayer graphene. Physical review letters, 115(11), 115501. https://doi.org/10.1103/PhysRevLett.115.115501

Vancouver

Mostaani E, Drummond ND, Fal'ko VI. Quantum Monte Carlo calculation of the binding energy of bilayer graphene. Physical review letters. 2015 Sept 11;115(11):115501. Epub 2015 Sept 10. doi: 10.1103/PhysRevLett.115.115501

Author

Mostaani, E. ; Drummond, N. D. ; Fal'ko, V. I. / Quantum Monte Carlo calculation of the binding energy of bilayer graphene. In: Physical review letters. 2015 ; Vol. 115, No. 11. pp. 115501.

Bibtex

@article{3a7ac0b5aa77435c8444c7828f169e99,
title = "Quantum Monte Carlo calculation of the binding energy of bilayer graphene",
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.",
author = "E. Mostaani and Drummond, {N. D.} and Fal'ko, {V. I.}",
note = "Date of Acceptance: 17/08/2015 {\textcopyright} 2015 American Physical Society",
year = "2015",
month = sep,
day = "11",
doi = "10.1103/PhysRevLett.115.115501",
language = "English",
volume = "115",
pages = "115501",
journal = "Physical review letters",
issn = "1079-7114",
publisher = "American Physical Society",
number = "11",

}

RIS

TY - JOUR

T1 - Quantum Monte Carlo calculation of the binding energy of bilayer graphene

AU - Mostaani, E.

AU - Drummond, N. D.

AU - Fal'ko, V. I.

N1 - Date of Acceptance: 17/08/2015 © 2015 American Physical Society

PY - 2015/9/11

Y1 - 2015/9/11

N2 - 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.

AB - 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.

U2 - 10.1103/PhysRevLett.115.115501

DO - 10.1103/PhysRevLett.115.115501

M3 - Journal article

VL - 115

SP - 115501

JO - Physical review letters

JF - Physical review letters

SN - 1079-7114

IS - 11

ER -