First-principles theory of low-energy electron diffraction and quantum interference in few-layer graphene

Academic Article

Abstract

  • We present a computationally efficient method to incorporate density-functional theory into the calculation of reflectivity in low-energy electron microscopy. The reflectivity is determined by matching plane waves representing the electron beams to the Kohn-Sham wave functions calculated for a finite slab in a supercell. We show that the observed quantum interference effects in the reflectivity spectra of a few layers of graphene on a substrate can be reproduced well by the calculations using a moderate slab thickness.
  • Authors

  • McClain, John
  • Sun, Jiebing
  • Pohl, Karsten
  • Tang, Jian-Ming
  • Keywords

  • cond-mat.mes-hall
  • cond-mat.mtrl-sci