Ab initio many-body calculation of excitons in solid Ne and Ar

Abstract

Absorption spectra, exciton energy levels and wave functions for solid Ne and Ar have been calculated from first principles using many-body techniques. Electronic band structures of Ne and Ar were calculated using the GW approximation. Exciton states were calculated by diagonalizing an exciton Hamiltonian derived from the particle-hole Green function, whose equation of motion is the Bethe-Salpeter equation. Singlet and triplet exciton series up to n=5 for Ne and n=3 for Ar were obtained. Binding energies and longitudinal-transverse splittings of n=1 excitons are in excellent agreement with experiment. Plots of correlated electron-hole wave functions show that the electron-hole complex is delocalised over roughly 7 a.u. in solid Ar.

arXiv comment6 pages

References in corpus (3)

• Ab initio calculation of excitonic effects in the optical spectra of semiconductors
• Implementation of an all-electron GW approximation based on the PAW method without plasmon pole approximation: application to Si, SiC, AlAs, InAs, NaH and KH
• Band structures of rare gas solids within the GW approximation

Cited by in corpus (4)

• Bootstrap approximation for the exchange-correlation kernel of time-dependent density functional theory
• Efficient ab initio calculations of bound and continuum excitons
• Direct calculation of exciton binding energies with time-dependent density-functional theory
• Excitonic effects in time-dependent density functional theory from zeros of the density response