Model-potential method for high-order harmonic generation in monolayer graphene

Abstract

We develop a model potential to simulate the effective potential of a single active electron in monolayer graphene by taking the electron energy band structure calculated by the density functional theory (DFT) as a reference. Based on the single-electron Schr\"odinger equation, the model potential is used to calculate not only the energy band structure but also the transition dipole moment, charge density, and other physical quantities of graphene. These quantities are compared with results from DFT and a good consistency is achieved. The simulation of laser-graphene interaction with the same laser parameters as Yoshikawa et al. [Science 356, 736 (2017)] is performed with the time-dependent Schr\"odinger equation. The obtained driving laser ellipticity scaling, the harmonic ellipticity, and the harmonic major-axis angle can well reproduce the experimental results. It is found that the carrier-envelope phase and chirp effects are capable of regulating high-order harmonic generation in monolayer graphene. The model potential method can be extended to field-free calculations and dynamic simulations in other materials as long as the corresponding model potential is constructed.