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)


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.


Band Structure Fermi Surface Atomic Orbital Exchange Weight Optical Experiment 
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Copyright information

© Plenum Press, New York 1972

Authors and Affiliations

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

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