State-Dependent Potentials in Metallic Vanadium and Chromium

概要

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First, the electronic structures of metallic vanadium and chromium are investigated in the framework of the local self-consistent band theory with the Xα-potential and the modified wigner-Seitz potential and the results are compared with available experiments. The agreement is generally good, but there remains some discrepancy in the dimensions and shape of the Fermi surfaces. Then the state-dependent potential is introduced, that is, the different potential for the d_<ε-> and dγ-states. The calculated results are in better agreement with the experimental rresults such as Fermi surface, electronic specific heat coefficient γ, d_ε population of 3d electrons and so on. The origin of difference in the potentials for the d_ε- and dγ-states seems to by mainly ascribed to the difference in the effective intra-atomic exchange for the d_<ε-> and dγ-states. The form factor values are also calculated and the are in good agreement with experiments.
社団法人日本物理学会の論文
1973-11-05