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Quasiparticle energy bands of NiO in the GW approximation

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Li, JL [] Rignanese, Gian-Marco [UCL] Louie, SG []

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.

Document type Article de périodique (Journal article)
Access type Accès restreint
Publication date 2005
Language Anglais
Journal information "Physical Review B" - Vol. 71, no. 19, p. 193102 (2005)
Peer reviewed yes
issn 1098-0121
Publication status Publié
Affiliation UCL - SST/IMCN/NAPS - Nanoscopic Physics
Links
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Bibliographic reference Li, JL ; Rignanese, Gian-Marco ; Louie, SG. Quasiparticle energy bands of NiO in the GW approximation. In: Physical Review B, Vol. 71, no. 19, p. 193102 (2005)
Permanent URL http://hdl.handle.net/2078.1/71295