Ab initio study of the hydrogenation effects on the electronic, chemical, and magnetic structures of CeIrSb
Language
en
Article de revue
This item was published in
Solid State Sciences. 2011, vol. 13, n° 5, p. 948-952
Elsevier
English 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 ...Read more >
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<sub>3</sub>Ir tetrahedra, allows to reproduce the experimental findings of a Ce valence change from intermediate to trivalent in CeIrSbH with an antiferromagnetic ground state.Read less <
English Keywords
Hydrogen
Intermetallics
Chemical effect
Magnetic materials
Electronic structures DFT
Origin
Hal imported