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

Isabelle Baraille (1, 2) , M Causà , F Marinelli , Claude Pouchan (2)

1 IPREM - Institut pluridisciplinaire de recherche sur l'environnement et les matériaux
2 IPREM - Institut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux

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

Keywords: magnesium electronic structural property Hartree Fock Kohn Sham

Domains: Chemical Sciences; Theoretical and/or physical chemistry; Chemical Sciences; Material chemistry; Chemical Sciences; Analytical chemistry

Isabelle Baraille, M Causà, F Marinelli, Claude Pouchan. Comparison between Hartree-Fock and Kohn-Sham electronic and structural properties for hexagonal-close-packed magnesium. Journal of Physics: Condensed Matter, 1998, 10 (48), pp.10969-10977. ⟨10.1088/0953-8984/10/48/017⟩. ⟨hal-03225279⟩