S. Matar, E. Gaudin, B. Chevalier
May 1, 2011
Solid State Sciences
Abstract 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 Ce 3 Ir tetrahedra, allows to reproduce the experimental findings of a Ce valence change from intermediate to trivalent in CeIrSbH with an antiferromagnetic ground state.