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

TL;DR

This study uses density functional theory to explore how manganese intercalation affects the atomic, electronic, and magnetic properties of the graphene/Cu(111) interface, revealing different effects depending on the intercalation structure.

Contribution

It provides a detailed theoretical analysis of Mn intercalation effects on the electronic and magnetic properties of graphene on Cu(111), highlighting the impact of different interface configurations.

Findings

Mn monolayer causes significant rearrangement of graphene's $\pi$ bands

Cu$_2$Mn alloy formation preserves graphene's linear dispersion

Electronic states near the Dirac point are influenced by the intercalation structure

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 $\pi$ bands in the vicinity of the Fermi level, the possible formation of a 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/Cu$_2$Mn/Cu(111) system allows to discriminate between contributions from three carbon sublattices of a graphene graphene layer in this system and to explain the bands' as well as spins' topology of the electronic states around the Fermi level.