Origin of enhanced chemical precompression in cerium hydride CeH9
- Title
- Origin of enhanced chemical precompression in cerium hydride CeH9
- Author
- 조준형
- Keywords
- SUPERCONDUCTING LANTHANUM; HYDROGEN; TRANSITION
- Issue Date
- 2020-10
- Publisher
- NATURE PUBLISHING GROUP
- Citation
- SCIENTIFIC REPORTS, v. 10, no. 1, article no. 16878
- 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.
- URI
- https://www.nature.com/articles/s41598-020-73665-1https://repository.hanyang.ac.kr/handle/20.500.11754/171870
- ISSN
- 2045-2322
- DOI
- 10.1038/s41598-020-73665-1
- Appears in Collections:
- COLLEGE OF NATURAL SCIENCES[S](자연과학대학) > PHYSICS(물리학과) > Articles
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