FIRST-PRINCIPLES CALCULATION OF THE ELECTRONIC STRUCTURE AND MAGNETISM AT THE GRAPHENE/Ni(111) INTERFACE

A spin-polarized first-principles calculation of the atomic and electronic structure of the graphene/Ni(111) interface is studied. The electronic structure of the graphene layer is strongly modified by interaction with the substrate and a behavior where magnetic moments are localized at the edges of nanoscale holes of isolated graphene does not happen in the defect-graphene/Ni(111) system. The magnetic moment of the surface nickel atoms is lowered in the presence of the graphene layer and nanoscale holes of graphene, which control the strength of the hybridization between electronic states of graphene and Ni substrate. Our findings show that an electron spin in the graphene/Ni(111) interface can be manipulated in a controlled way and have important implications for graphene-based spintronic devices.