Abstract

Electronic and magnetic properties of the intermediate valence indide CeNiIn and of its ferromagnetic hydride are self-consistently calculated within the local spin density functional theory using the augmented spherical wave (ASW) method treating cerium 4f band as valence states. The influence of the insertion of hydrogen is addressed from volume expansion whereby the major effects on the changes of the chemical bonding and on the onset of magnetization on cerium are inferred. Hydrogen insertion is illustrated by the plot of the electron localisation function ELF. Magnetic calculations for the expanded and hydrogen inserted systems point to a finite local moment carried by 4f (Ce) states.

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