Layer breathing and shear modes in multilayer graphene: a DFT-vdW study

  title={Layer breathing and shear modes in multilayer graphene: a DFT-vdW study},
  author={R R Del Grande and Marcos G. Menezes and Rodrigo B. Capaz},
  journal={Journal of Physics: Condensed Matter},
In this work, we study structural and vibrational properties of multilayer graphene using density-functional theory with van der Waals (vdW) functionals. Initially, we analyze how different vdW functionals compare by evaluating the lattice parameters, elastic constants and vibrational frequencies of low energy optical modes of graphite. Our results indicate that the vdW-DF1-optB88 functional has the best overall performance on the description of vibrational properties. Next, we use this… 
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