State-Dependent Potentials in Metallic Vanadium and Chromium

Abstract

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 dε- and dγ-states. The calculated results are in better agreement with the experimental results such as Fermi surface, electronic specific heat coefficient γ, dε population of 3d electrons and so on.
The origin of difference in the potentials for the dε- and dγ-states seems to by mainly ascribed to the difference in the effective intra-atomic exchange for the dε- and dγ-states.
The form factor values are also calculated and the are in good agreement with experiments.