Self-energy correction for the energy bands of silicon by the full-potential linearized augmented-plane-wave method: Effect of the valence-band polarization.

Abstract

A procedure is presented for calculating the electron self-energy within the dynamical GW approximation of Hedin (i.e., retaining the lowest term in the screened-Couloumb-interaction expansion) which utilizes eigenstates and eigenenergies generated by the full-potential linearized augmented-plane-wave method in the local-density approximation. For the dynamical dielectric matrix, we propose a new plasmon-pole model which has a suitable limit to the static dielectric matrix and has good behavior in a wide energy range. The self-energy is evaluated by using only the valence and conduction bands. Results of the numerical tests for silicon presented show that the Fourier representation for the dielectric matrix and the screened Coulomb interaction is useful for calculating the electron self-energy.