Lattice contraction of cerium hydrides from first-principles LDA + U calculations

Abstract: Ce can be loaded with H forming complicated continuous solid solution and compounds, and causing remarkable electronic-structure changes. First-principles pseudopotential plane wave method with adding a Hubbard parameter U for considering the strong Coulomb correlation between localized 4f electron is employed to investigate the electronic and structural properties of stoichiometric and nonstoichiometric face-centered cubic (fcc) Ce hydrides (CeH x , x = 2, 2.25, 2.5, 2.75 and 3, respectively.). The most remarkable result is the decreasing trend of the calculated lattice parameters with increasing H composition, which is resulted from the associated effects of the enhanced chemical bonding owing to the participation of Ce 5d electron and, the size effects owing to the small H atomic radius and the large volume of octahedral interstice thus in favor of reducing the atomic distance for the formation of chemical bonding between Ce and octahedral H atoms. [Copyright &y& Elsevier]