Abstract
We present a first-principles study of the quasiparticle excitations spectrum of NiO. The calculations are performed using the spin-polarized 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 peaks overlap with the satellite structure at below the Fermi level. Finally, we discuss the difference between this work and two previous quasiparticle energy calculations.
- Received 10 March 2005
DOI:https://doi.org/10.1103/PhysRevB.71.193102
©2005 American Physical Society