Comparison between Hartree-Fock and Kohn-Sham electronic and structural properties for hexagonal-close-packed magnesium

The properties of hcp magnesium are investigated using the density function al method with the linear combination of atomic orbitals as implemented in the CRYSTAL95 code. The lattice equilibrium parameters and the binding ener gy have been calculated at the Hartree-Fock level, at the hybrid Hartree-Fo ck density functional level, and at the Kohn-Sham density functional level using local and non-local exchange and correlation potentials. The electron ic properties (band structures, topologies of the Fermi surface, and densit ies of states) and the elastic constants are computed for each type of func tional, and compared to experimental data.