Cost-Effective Calculation of Collective Electronic Excitations in Graphite Intercalated Compounds.

Abstract

Graphite/graphene intercalation compounds with good and improving electrical transport properties, optical properties, magnetic properties and even superconductivity are widely used in battery, capacitors and so on. Computational simulation helps with predicting important properties and exploring unknown functions, while it is restricted by limited computing resources and insufficient precision. Here, we present a cost-effective study on graphite/graphene intercalation compounds properties with sufficient precision. The calculation of electronic collective excitations in AA-stacking graphite based on the tight-binding model within the random phase approximation framework agrees quite well with previous experimental and calculation work, such as effects of doping level, interlayer distance, and interlayer hopping on 2D plasmon and 3D intraband plasmon modes. This cost-effective simulation method can be extended to other intercalation compounds with unlimited intercalation species.