Band structure, Fermi surface, Compton profile, and optical conductivity of paramagnetic chromium

Abstract

A self-consistent linear-combination-of-Gaussian-orbitals band-structure calculation for paramagnetic chromium employing a local exchange approximation has been performed. The density of states, Fermi surface, and x-ray form factors have been obtained and compared with available experimental data. New interpretations of some of the neutron scattering data are made, with good agreement in general for all the data. The Compton profiles and the optical conductivity have also been obtained using the full matrix element $\overrightarrow{\mathrm{k}}$ dependence in Brillouin-zone integrations. Comparison with experiment is made for both, and correlation with experiment is good if appropriate angular averages or lifetime effects are included.