Self-Consistent Band Calculations for Vanadium and Chromium

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  • Yasui Masaru
    Department of Applied Physics, Faculty of Engineering, Nagoya University
  • Hayashi Eisuke
    Department of Applied Physics, Faculty of Engineering, Nagoya University
  • Shimizu Masao
    Department of Applied Physics, Faculty of Engineering, Nagoya University

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Self-consistent band calculations are carried out for vanadium and chromium. The modified tight-binding method and the orthogonalized-plane-wave method are made use of for the wave functions of d- and s-electrons, respectively. The crystal potential and wave function are determined self-consistently by an iteration method. The calculations are carried out in the two cases where the coefficient of the Slater exchange potential is 1 and 0.725. The band structures, Fermi surfaces, and density of states curves are obtained for both metals and compared with previously reported results.

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