Drastic changes in electronic, magnetic, mechanical and bonding properties from Zr2CoH5 to Mg2CoH5
Langue
en
Article de revue
Ce document a été publié dans
Journal of Solid State Chemistry. 2013, vol. 200, p. 209-214
Elsevier
Résumé en anglais
Despite similarities in formulae and local structures of Zr2CoH5 and Mg2CoH5, they are shown from ab initio calculations to present contrasted electronic, magnetic, mechanical and bonding properties due to the environment ...Lire la suite >
Despite similarities in formulae and local structures of Zr2CoH5 and Mg2CoH5, they are shown from ab initio calculations to present contrasted electronic, magnetic, mechanical and bonding properties due to the environment of cobalt with hydrogen characterized by negatively charged CoHx entities (x=4, 5 resp.) and to the chemical nature of Zr versus Mg. Zr2CoH5 is found more cohesive, harder and less ductile than Mg2CoH5. High density of states at the Fermi level arises from out-of-plane non-bonding Co-dz2 in Zr2CoH5 which is found as metallic ferromagnet in the ground state, in contrast with non-magnetic and insulating Mg2CoH5.< Réduire
Mots clés en anglais
DFT
Bonding
Modulus
Brittleness
Ductility
Electronic structure
Origine
Importé de halUnités de recherche