Abstract
Electronic energy bands have been calculated for Ce and Ce 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 Ce is almost anionlike. When going from Ce to Ce, shallow bonding levels are found to form between the third hydrogen state and conduction electrons of Ce, other features of Ce 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 -like conduction electrons.
- Received 27 March 1980
DOI:https://doi.org/10.1103/PhysRevB.22.3573
©1980 American Physical Society