Date of Award
Doctor of Philosophy (PhD)
Self-consistent linear-combination-of-Gaussian-orbitals energy band calculations were performed for the two paramagnetic 3d transition metals, chromium and vanadium. The energy bands, densities of states and Fermi surfaces were obtained using the two most popular local-exchange-correlation potentials (Kohn-Sham-Gaspar and von Barth-Hedin) for chromium and the Kohn-Sham-Gaspar potential alone for vanadium. A comparison was made with the available experimental data. New interpretations for some of the neutron scattering data are made in the chromium case. Results are also presented for the Compton profiles and optical conductivities. These correlate well with the experiments if appropriate angular averages (for the Compton profile) and lifetime effects (for the optical conductivity) are included. The electron energy-loss spectrum, computed over the range 0-6.5 eV agreed well with experiment.
Laurent, Duane Giles, "Energy Bands in Some Transition Metals." (1981). LSU Historical Dissertations and Theses. 3605.