Band structure and related properties of molybdenum.

Abstract

Self-consistent, all-electron, local-density calculations are reported for bcc molybdenum, using the linear combination of Gaussian orbitals (LCGO) method. We obtain the density of states, the Fermi surface, charge form factors, the Compton profile, and the optical conductivity. Results are compared with other calculations and with experiments where these exist. A possible ferromagnetic state is found for an increased lattice constant, developing at about 8.07 a.u.