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

Abstract : 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
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https://hal-univ-pau.archives-ouvertes.fr/hal-03225281
Contributor : Isabelle Baraille <>
Submitted on : Wednesday, May 12, 2021 - 1:04:52 PM
Last modification on : Wednesday, May 19, 2021 - 9:40:39 AM
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PhysRevB.54.6054.pdf
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F. Marinelli, M. Roche, Isabelle Baraille, Claude Pouchan. Lattice dynamics of magnesium using pseudopotential and ab initio Hartree-Fock approaches. Physical Review B, American Physical Society, 1996, 54 (9), pp.6054-6057. ⟨10.1103/PhysRevB.54.6054⟩. ⟨hal-03225281⟩

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