Ab initio study of MgH2: Destabilizing effects of selective substitutions by transition metals
Langue
en
Article de revue
Ce document a été publié dans
Solid State Sciences. 2014, vol. 36, p. 47-51
Elsevier
Résumé en anglais
The strong ionicity of H within rutile MgH2 is reduced by selective substitution of Mg by T (=Fe, Co, Ni, Pd, Pt) using trirutile super-structure host TMg2H6. These novel model systems, as computed in the quantum mechanical ...Lire la suite >
Mots clés en anglais
Intermetallic
Interstitial content
Bonding
Electronic structure calculation