Origin of enhanced chemical precompression in cerium hydride [Formula: see text].

ABSTRACT: The rare-earth metal hydrides with clathrate structures have been highly attractive because of their promising high-[Formula: see text] superconductivity at high pressure. Recently, cerium hydride [Formula: see text] composed of Ce-encapsulated clathrate H cages was synthesized at much lower pressures of 80-100 GPa, compared to other experimentally synthesized rare-earth hydrides such as [Formula: see text] and [Formula: see text]. Based on density-functional theory calculations, we find that the Ce 5p semicore and 4f/5d valence states strongly hybridize with the H 1s state, while a transfer of electrons occurs from Ce to H atoms. Further, we reveal that the delocalized nature of Ce 4f electrons plays an important role in the chemical precompression of clathrate H cages. Our findings not o

SUBMITTER: Jeon H 

PROVIDER: S-EPMC7547066 | biostudies-literature | 2020 Oct

REPOSITORIES: biostudies-literature