Band structures of rare gas solids within the GW approximation

Abstract

Band structures for solid rare gases (Ne, Ar) have been calculated using the GW approximation. All electron and pseudopotential ab initio calculations were performed using Gaussian orbital basis sets and the dependence of particle-hole gaps and electron affinities on basis set and treatment of core electrons is investigated. All electron GW calculations have a smaller particle-hole gap than pseudopotential GW calculations by up to 0.2 eV. Quasiparticle electron and hole excitation energies, valence band widths and electron affinities are generally in very good agreement with those derived from optical absorption and photoemission measurements.

7 pages 1 figure

References in corpus (4)

• All-electron self-consistent GW approximation: Application to Si, MnO, and NiO
• 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
• Effect of Semicore Orbitals on the Electronic Band Gaps of Si, Ge, and GaAs within the GW Approximation
• Exact-exchange density-functional calculations for noble-gas solids

Cited by in corpus (3)

• Dielectric anisotropy in the GW space-time method
• Quantum Monte Carlo, Density Functional Theory, and Pair Potential Studies of Solid Neon
• Ab initio many-body calculation of excitons in solid Ne and Ar