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A novel MgHe compound under high pressure |
| Jurong Zhang(张车荣)1,†, Lebin Chang(常乐斌)1, Suchen Ji(纪苏宸)1, Lanci Guo(郭兰慈)1, and Yuhao Fu(付钰豪)2,‡ |
1 School of Physics and Electronics, Shandong Normal University, Jinan 250014, China;
2 State Key Laboratory of Superhard Materials, Key Laboratory of Material Simulation Methods & Software of Ministry of Education, College of Physics, Jilin University, Changchun 130012, China |
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Abstract Helium, with a full-shell electronic structure, is the most inert element in the periodic table at atmospheric pressure. The study of the reaction between helium and other non-noble-gas elements as well as relevant compounds has attracted great attention in the fields of chemistry, physics, materials and planetary science. In this study, we found a stable compound of MgHe with $P$6$_{3}/{mmc}$ symmetry at pressures above 795 GPa within zero-point energy. Thermodynamic stability calculations of $P$6$_{3}/mmc$ phase at high temperatures and pressures indicate that this structure may exist in the interior of the super-Earth and Neptune. Our further simulations on the electron localization function and Bader analysis show that the predicted compound is an electride with $-1.093e$ in the quantized interstitial quasiatom (ISQ) orbitals, which are localized at interstitial sites in the crystal lattice. Our study provides a theoretical basis for studying the physical and chemical properties of MgHe and the existence of MgHe in gaseous planets.
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Received: 07 June 2024
Revised: 03 September 2024
Accepted manuscript online: 06 September 2024
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PACS:
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62.50.-p
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(High-pressure effects in solids and liquids)
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71.20.-b
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(Electron density of states and band structure of crystalline solids)
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88.10.gc
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(Simulation; prediction models)
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64.70.K
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(Solid-solid transitions)
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| Fund: Project supported by the Natural Science Foundation of Shandong Province (Grant No. ZR202103010004), the China Postdoctoral Science Foundation (Certificate Nos. 2023T160396 and 2021M691980), the National Natural Science Foundation of China (Grant Nos. 12204280 and 12147135), and the Youth Innovation Team Plan of Colleges and Universities in Shandong Province (Grant No. 2023KJ350). |
Corresponding Authors:
Jurong Zhang, Yuhao Fu
E-mail: zjr@calypso.cn;fuyuhaoy@gmail.com
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Cite this article:
Jurong Zhang(张车荣), Lebin Chang(常乐斌), Suchen Ji(纪苏宸), Lanci Guo(郭兰慈), and Yuhao Fu(付钰豪) A novel MgHe compound under high pressure 2024 Chin. Phys. B 33 116202
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