Quasiparticle energy bands of NiO in the GW approximation -: art. no. 193102

We present a first-principles study of the quasiparticle excitations spectrum of NiO. The calculations are performed using the spin-polarized GW approximation in a plane-wave basis set with ab initio pseudopotentials. We find a feature in the band structure which can explain both an absorption edge of 3.1 eV in optical measurements and an energy gap of 4.3 eV found in XPS/BIS measurements. The calculated quasiparticle density of states shows that the oxygen 2p peaks overlap with the satellite structure at similar to 8 eV below the Fermi level. Finally, we discuss the difference between this work and two previous quasiparticle energy calculations.