Effect of ground-state and excitation potentials on energy levels of Ni metal

R. E. Watson; J. F. Herbst; L. Hodges; B. I. Lundqvist; J. W. Wilkins

doi:10.1103/PhysRevB.13.1463

Effect of ground-state and excitation potentials on energy levels of Ni metal

R. E. Watson, J. F. Herbst, L. Hodges, B. I. Lundqvist, and J. W. Wilkins

Phys. Rev. B 13, 1463 – Published 15 February 1976

Abstract

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.

Received 9 June 1975

DOI:https://doi.org/10.1103/PhysRevB.13.1463

Authors & Affiliations

R. E. Watson^*

Brookhaven National Laboratory, Upton, New York 11973

J. F. Herbst^†,‡,§

National Bureau of Standards, Washington, D.C. 20234

L. Hodges

Ames Laboratory- ERDA and Department of Physics, Iowa State University, Ames, Iowa 50010

B. I. Lundqvist^‡,∥ and J. W. Wilkins^‡

Laboratory of Atomic and Solid State Physics, Materials Science Center, Cornell University, Ithaca, New York 14853

^*Work supported by the U. S. Energy Research and Development Administration.
^†Work supported by NRC-NBS Postdoctoral Research Associateship.
^‡Work supported in part by the National Science Foundation through Grant No. DMR74-23494.
^§Part of work done while Guest of Brookhaven National Laboratory.
^∥Present address: Institute of Physics, University of Aarhus, Aarhus, Denmark.

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Vol. 13, Iss. 4 — 15 February 1976

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