• 文献标题:   Quantum Monte Carlo Calculation of the Binding Energy of Bilayer Graphene
  • 文献类型:   Article
  • 作  者:   MOSTAANI E, DRUMMOND ND, FAL KO VI
  • 作者关键词:  
  • 出版物名称:   PHYSICAL REVIEW LETTERS
  • ISSN:   0031-9007 EI 1079-7114
  • 通讯作者地址:   Univ Lancaster
  • 被引频次:   73
  • DOI:   10.1103/PhysRevLett.115.115501
  • 出版年:   2015

▎ 摘  要

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.