Electronic structure of cerium hydrides: Augmented-plane-wave linear-combination-of-atomic-orbitals energy bands

Electronic energy bands have been calculated for CeH₂ and CeH₃ using the augmented-plane-wave method and have been fitted by the linear-combination-of-atomic-orbitals interpolation scheme. The partial densities of states and the numbers of electrons on atomic orbitals indicate that hydrogen in CeH₂ is almost anionlike. When going from CeH₂ to CeH₃, shallow bonding levels are found to form between the third hydrogen state and conduction electrons of CeH₂, other features of CeH₂ being little affected by it. Thus the rare-earth dihydrides are regarded as ionic compounds similar to the saline-element dihydrides except for the presence of d-like conduction electrons.