Advertisement

Some Remarks on Current RAPW Calculations for Silver, Molybdenum, and Vanadium

  • Niels Egede Christensen
Conference paper
Part of the The IBM Research Symposia Series book series (IRSS)

Abstract

The two parameters, width and position of the d-bands of the noble — and transition metals respond sensitively to the choice of potential. In a series of preliminary APW calculations for silver1 16 different potentials were constructed, and the corresponding band structures were compared to results of experimental work on optical properties and Fermi surface properties. The potentials examined were based on atomic orbitals obtained from Hartree-Fock, Hartree-Fock-Slater, and Dirac-Slater calculations. The amount of Slater-exchange was varied parametrically. Also Gaspar potentials with various exchange weights were included in this study.

Keywords

Band Structure Fermi Surface Atomic Orbital Exchange Weight Optical Experiment 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

References

  1. 1.
    N.E. Christensen, phys. stat. sol. 31, 634 (1969) and unpublished.ADSGoogle Scholar
  2. 2.
    N.E. Christensen and B.O. Seraphin, Sol. St. Comm. 8, 1221 (1970)ADSCrossRefGoogle Scholar
  3. 3.
    N.E. Christensen, Thesis, Report No. 75, Physics Laboratory I, The Technical University of DenmarkGoogle Scholar
  4. 4.
    N.E. Christensen and B.O. Seraphin, Phys. Rev. B. 15. Oct. 1971Google Scholar
  5. 5.
    N.E. Christensen, Phys. Lett. 35A, 206 (1971)CrossRefGoogle Scholar
  6. 6.
    N.E. Christensen, Sol. St. Comm. 9 749 (1971)ADSCrossRefGoogle Scholar
  7. 7.
    M. Garfinkel, J.J. Tieman, and W.E. Engeler, Phys. Rev. 148, 695 (1966)ADSCrossRefGoogle Scholar
  8. 8.
    P.-O. Nilsson and B. Sandell, Sol. St. Comm. 8, 721 (1970)ADSCrossRefGoogle Scholar
  9. 9.
    H.G. Liljenvall and A.G. Matthewson, J. Phys. C: Metal Phys. Suppl. No. 3, 341 (1970)ADSGoogle Scholar
  10. 10.
    B.R. Cooper, E.L. Kreiger, and B. Segall, Phys. Rev. B4, 1734 (1971)ADSCrossRefGoogle Scholar
  11. 11.
    L.F. Mattheiss, Phys. Rev. 134, A970 (1964)ADSCrossRefGoogle Scholar

Copyright information

© Plenum Press, New York 1972

Authors and Affiliations

  • Niels Egede Christensen
    • 1
  1. 1.Physics Laboratory IThe Technical University of DenmarkLyngbyDenmark

Personalised recommendations