Self-consistent energy-band calculations for paramagnetic Ni have been performed in an effort to compare ground-state and excitationpotential prescriptions; potentials of the Hartree-Fock-Wigner-Seitz and Hedin-Lundqvist type are examined. We find the bandwidth and placement of the Fermi level within the bands to be rather insensitive to the choice of potential, while the absolute position of the bands with respect to the appropriate reference energy is potential dependent. Use of the Hedin-Lundqvist excitation potential instead of the ground-state potential produces level differences no greater than 0.1 eV.
Citation: Physical Review B (Condensed Matter and Materials Physics)
Pub Type: Journals