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An ab initio Hartree—Fock study of electronic and structural properties of MgH2

Abstract : A periodic ab initio Hartme-Fock method has been used to evaluate a number of electronic and structural properties of MgHs. The calculated quantities are the equilibrium lattice parameters, the cohesive energy, the elastic constants, the energy-band struo ture, the density of' states, the electronic charge distribution and the Compton profiles. For the two former properties correlation effects are taken into account and improve the agreement with the experimental data.The strongly but not fitlly ionic character of MgHs is confirmed by the present study.
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Contributor : Isabelle Baraille <>
Submitted on : Wednesday, May 12, 2021 - 12:59:43 PM
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Isabelle Baraille ', Isabelle Baraille, Claude Pouchan, Mauro Causa, Cesare Pisani. An ab initio Hartree—Fock study of electronic and structural properties of MgH2. Chemical Physics, Elsevier, 1994, 179 (1), pp.39-46. ⟨10.1016/0301-0104(93)E0328-S⟩. ⟨hal-03225277⟩

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