Origin of enhanced chemical precompression in cerium hydride \documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$\hbox {CeH}_{{9}}$$\end{document}CeH9

• Published in: Scientific reports Vol. 10
• Main Authors: Jeon, Hyunsoo, Wang, Chongze, Yi, Seho, Cho, Jun-Hyung
• Format: Journal Article
• Language: English
• Published: London Nature Publishing Group UK 09-10-2020
• ISSN: 2045-2322
• DOI: 10.1038/s41598-020-73665-1

The rare-earth metal hydrides with clathrate structures have been highly attractive because of their promising high-
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\begin{document}$$T_{\rm{c}}$$\end{document}
T
c
superconductivity at high pressure. Recently, cerium hydride
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CeH
9
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
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\begin{document}$$\hbox {LaH}_{{10}}$$\end{document}
LaH
10
and
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\begin{document}$$\hbox {YH}_6$$\end{document}
YH
6
. Based on density-functional theory calculations, we find that the Ce 5
p
semicore and 4
f
/5
d
valence states strongly hybridize with the H 1
s
state, while a transfer of electrons occurs from Ce to H atoms. Further, we reveal that the delocalized nature of Ce 4
f
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
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CeH
9
.