Band structures of rare-gas solids within the GW approximation

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 $0.2\mathrm{eV}$. Quasiparticle electron and hole excitation energies, valence bandwidths and electron affinities are generally in very good agreement with those derived from optical absorption and photoemission measurements.

Figure 1

GW band structure for Ne (left panel) and Ar (right panel).