Ab initio study of the hydrogenation effects on the electronic, chemical, and magnetic structures of CeIrSb
Langue
en
Article de revue
Ce document a été publié dans
Solid State Sciences. 2011, vol. 13, n° 5, p. 948-952
Elsevier
Résumé en anglais
Hydrogenation of CeIrSb, leading to CeIrSbH, induces changes of the electronic structure that we address within the density functional theory. The ab initio positioning of hydrogen within the structure in slightly distorted ...Lire la suite >
Mots clés en anglais
Hydrogen
Intermetallics
Chemical effect
Magnetic materials
Electronic structures DFT