Quasiparticle energy bands of NiO in the GW approximation

Li, JL;Rignanese, Gian-Marco;Louie, SG
(2005) Physical Review B — Vol. 71, n° 19, p. 193102 (2005)

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Abstract
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.
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Li, J., Rignanese, G.-M., & Louie, S. (2005). Quasiparticle energy bands of NiO in the GW approximation. Physical Review B, 71(19), 193102. https://doi.org/10.1103/PhysRevB.71.193102 (Original work published 2005)