An ab initio Hartree—Fock study of electronic and structural properties of MgH2 - Archive ouverte HAL Access content directly
Journal Articles Chemical Physics Year : 1994

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

(1) , (1) , (2) , (2)
1
2

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.
Fichier principal
Vignette du fichier
MgH2.pdf (643.27 Ko) Télécharger le fichier
Origin : Publication funded by an institution

Dates and versions

hal-03225277 , version 1 (12-05-2021)

Identifiers

Cite

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⟩
43 View
79 Download

Altmetric

Share

Gmail Facebook Twitter LinkedIn More