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.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.