Lattice dynamics of magnesium using pseudopotential and ab initio Hartree-Fock approaches

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

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

We have used first-principles pseudopotentials to calculate the phonon-dispersion curves and the elastic constants of magnesium. The predicted phonon spectra obtained from different interatomic potentials are in good agreement with the experimental measurements. The elastic constants computed from these atomic force constants are compared with Hartree-Fock values. ͓S0163-1829͑96͒03233-X͔

Keywords: magnesium lattice dynamics; phonon-dispersion

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

F. Marinelli, M. Roche, Isabelle Baraille, Claude Pouchan. Lattice dynamics of magnesium using pseudopotential and ab initio Hartree-Fock approaches. Physical Review B, 1996, 54 (9), pp.6054-6057. ⟨10.1103/PhysRevB.54.6054⟩. ⟨hal-03225281⟩