2020/07/04 by Hyunsoo Jeon, Chongze Wang, Jeon, Hyunsoo +5
Earth and Planetary Sciences · Materials Science · Physics and Astronomy · #FOS: Physical sciences #High-pressure geophysics and materials #Hydrogen Storage and Materials #Superconductivity (cond-mat.supr-con) #Superconductivity in MgB2 and Alloys
paper · pdf · doi:10.48550/arxiv.2007.02073
openalex publication_date 2020/07/04 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
The rare-earth metal hydrides with clathrate structures have been highly attractive because of their promising high-T\rm c superconductivity at high pressure. Recently, cerium hydride CeH9 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 LaH10 and YH6. 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 only suggest that the bonding nature between the Ce atoms and H cages is characterized as a mixture of ionic and covalent, but also have important implications for understanding the origin of enhanced chemical precompression that results in the lower pressures required for the synthesis of CeH9.