Intercalation of Mn in graphene/Cu(111) interface: insights to the electronic and magnetic properties from theory

Abstract

Abstract The effect of Mn intercalation on the atomic, electronic and magnetic structure of the graphene/Cu(111) interface is studied using state-of-the-art density functional theory calculations. Different structural models of the graphene–Mn–Cu(111) interface are investigated. While a Mn monolayer placed between graphene and Cu(111) (an unfavorable configuration) yields massive rearrangement of the graphene-derived $$\pi $$ π bands in the vicinity of the Fermi level, the possible formation of a $$\hbox {Cu}_2$$ Cu 2 Mn alloy at the interface (a favorable configuration) preserves the linear dispersion for these bands. The deep analysis of the electronic states around the Dirac point for the graphene/ $$\hbox {Cu}_2$$ Cu 2 Mn/Cu(111) system allows to discriminate between contributions from three carbon sublattices of a graphene layer in this system and to explain the bands’ as well as spins’ topology of the electronic states around the Fermi level.