Calculation of band structure using local sampling and Green’s functions

Abstract

A method for calculation of band structure has been proposed based on the Green's function theory and local sampling. Potential energy in the Hamiltonian of Schr\"odinger's equation is approximated with a series of sampled Dirac delta functions weighted by appropriate factors. These factors are found from multipole expansion of atomic potentials in the crystal lattice, with considering effects such as screening. Fourier transform was then applied to describe the wave function in reciprocal space. Sampling can be uniform or nonuniform throughout space; however rate and interval optimization are essential. Theory was implemented for silicon, germanium, and graphene sheet individually while results were compared with the ab initio nonlocal pseudopotential method. Also for silicon, the pseudopotential used in orbital-free density-functional theory was employed as a suitable sampling source. Phase variations in the dispersion formula are analyzed, introducing adapting parameters to improve compatibility with ab initio results. Local analysis with low order truncation in real space reduces implementation time while giving acceptable results.