Ab initio study of the hydrogenation effects on the electronic, chemical, and magnetic structures of CeIrSb

Samir F. Matar (1) , Etienne Gaudin (1) , Bernard Chevalier (1) , Rainer Pöttgen (2)

1 ICMCB - Institut de Chimie de la Matière Condensée de Bordeaux
2 Institut für Anorganische und Analytische Chemie

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 Ce₃Ir tetrahedra, allows to reproduce the experimental findings of a Ce valence change from intermediate to trivalent in CeIrSbH with an antiferromagnetic ground state.

Mots clés: Hydrogen; Intermetallics; Chemical effect; Magnetic materials; Electronic structures DFT

Domaines: Matériaux

Samir F. Matar, Etienne Gaudin, Bernard Chevalier, Rainer Pöttgen. Ab initio study of the hydrogenation effects on the electronic, chemical, and magnetic structures of CeIrSb. Solid State Sciences, 2011, 13 (5), pp.948-952. ⟨10.1016/j.solidstatesciences.2011.02.011⟩. ⟨hal-00589665⟩