First-principles study of the structural and magnetic properties of graphene on a Fe/Ni(111) surface

X. Sun, A. Pratt, Y. Yamauchi

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Abstract

The structure and spin-resolved electronic states of a graphene-adsorbed Fe/Ni(1 1 1) surface are investigated and compared with a graphene/Ni(1 1 1) surface using first-principles calculations. Nine possible geometries are studied with Fe and C atoms at different sites with respect to the topmost Ni atoms. Geometries with one C atom located on top of an Fe atom (C1) and one at a hollow (fcc or hcp) site (C2) are the most energetically favourable. The electronic states of graphene are significantly modified by the interaction with the Fe/Ni(1 1 1) surface. The dominant pi states of the C2 atom are drastically shifted towards the Fermi level and become highly positive-spin-polarized due to the corresponding spin-down states located above the Fermi level. The level shift is very small for the spin-up pi states of the C1 atom but obvious for the spin-down states due to spin splitting induced by Fe atoms, resulting in a negative spin polarization at shallow levels and a positive one at deeper levels. The adsorption of graphene on Fe/Ni(1 1 1) is stronger than that on the clean Ni(1 1 1) surface.

Original languageEnglish
Article number385002
Pages (from-to)-
Number of pages5
JournalJournal of Physics D: Applied Physics
Volume43
Issue number38
DOIs
Publication statusPublished - 29 Sept 2010

Keywords

  • GENERALIZED GRADIENT APPROXIMATION
  • TOTAL-ENERGY CALCULATIONS
  • AUGMENTED-WAVE METHOD
  • GRAPHITE MONOLAYER
  • CARBON-FILMS
  • BASIS-SET
  • NI(111)
  • INTERCALATION
  • PT(111)
  • LAYERS

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