Stability and local magnetic moment of bilayer graphene by intercalation: First principles study

Abstract

The migration and magnetic properties of the bilayer graphene with intercalation compounds (BGICs) with magnetic elements are theoretically investigated based on first principles study. Firstly, we find that BGICs with transition metals (Sc-Zn) generate distinct magnetic properties. The intercalation with most of the transition metal atoms (TMAs) gives rise to large magnetic moments from 1.0 to 4.0 μB, which is valuable for the spintronics. Moreover, graphene can protect the intrinsic properties of the intercalated TMAs, which can be important for applications in catalysis. These phenomena can be explained by theory of spd hybridization definitely. Secondly, weak coupling between TMAs and the surroundings indicates the possibility of implementing quantum information processing and generating controlled entanglements. For the possibility of using these materials in ultrafast electronic transistors, spintronics, catalysis, spin qubit and important applications for the extensions of graphene, we believe that BGICs can provide a significant path to synthesize novel materials.