Origin of enhanced chemical precompression in cerium hydride CeH9open access
- Authors
- Jeon, Hyunsoo; Wang, Chongze; Yi, Seho; Cho, Jun-Hyung
- Issue Date
- Oct-2020
- Publisher
- NATURE PORTFOLIO
- Citation
- SCIENTIFIC REPORTS, v.10, no.1, pp.1 - 6
- Indexed
- SCIE
SCOPUS
- Journal Title
- SCIENTIFIC REPORTS
- Volume
- 10
- Number
- 1
- Start Page
- 1
- End Page
- 6
- URI
- https://scholarworks.bwise.kr/hanyang/handle/2021.sw.hanyang/145025
- DOI
- 10.1038/s41598-020-73665-1
- ISSN
- 2045-2322
- Abstract
- The rare-earth metal hydrides with clathrate structures have been highly attractive because of their promising high-T-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.
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