| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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Metal-Element-Incorporation Induced Superconducting Hydrogen Clathrate Structure at High Pressure |
| Jiayu Ma1,2†, Junlin Kuang1†, Wenwen Cui1*, Ju Chen1, Kun Gao1, Jian Hao1*, Jingming Shi1, and Yinwei Li1 |
1Laboratory of Quantum Functional Materials Design and Application, School of Physics and Electronic Engineering, Jiangsu Normal University, Xuzhou 221116, China
2CW Chu College, Jiangsu Normal University, Xuzhou 221116, China
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| Cite this article: |
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Jiayu Ma, Junlin Kuang, Wenwen Cui et al 2021 Chin. Phys. Lett. 38 027401 |
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Abstract The recent observation of high critical temperature $T_{\rm c}$ in lanthanum and Yttrium hydrides confirms the key role of hydrogen cage (H-cage) in determining high superconductivity. Here, we present a new class of metastable H$_{12}$ clathrate structures based on the icosahedral $cI24$-Na that can be stabilized by incorporation of metal elements. Analysis shows that the charge transfer from metal atoms to H atoms contributes to forming the H$_{12}$ clathrate. Nine dynamically stable structures are identified to exhibit superconductivity, and a maximum $T_{\rm c}$ of 28 K is found in voids-doped Mo$_{6}$H$_{24}$. Calculations reveal that the low $T_{\rm c}$ is attributed to the weak interaction between H atoms in each cage due to the long H–H distance. The current results provide a possible route to design H-cage containing superconductors.
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Received: 08 October 2020
Published: 27 January 2021
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| PACS: |
71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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74.25.Dw
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(Superconductivity phase diagrams)
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74.25.Jb
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(Electronic structure (photoemission, etc.))
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| Fund: Supported by the National Natural Science Foundation of China (Grant Nos. 12074154, 11722433, 11804128, 11804129, and 11904142), and the Qing Lan Project of Jiangsu Province. |
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