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

Isabelle Baraille (1) , Claude Pouchan (1) , Mauro Causa (2) , Cesare Pisani (2)

1 IPREM - Institut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux
2 UNITO - Università degli studi di Torino = University of Turin

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.

Mots clés: lattice parameter magnesium hydride ab initio; electronic structure property magnesium hydride; ab into Hartree Fock magnesium hydride; band structure magnesium hydride ab initio; charge distribution magnesium hydride ab initio; cohesive energy magnesium hydride ab initio; Compton profile magnesium hydride ab initio; density state magnesium hydride ab initio; elasticity magnesium hydride ab initio

Domaines: Chimie théorique et/ou physique; Matériaux; Chimie analytique

Isabelle Baraille, Claude Pouchan, Mauro Causa, Cesare Pisani. An ab initio Hartree—Fock study of electronic and structural properties of MgH2. Chemical Physics, 1994, 179 (1), pp.39-46. ⟨10.1016/0301-0104(93)E0328-S⟩. ⟨hal-03225277⟩