Low-pressure superconductivity in lithium-doped methane predicted by first principles

Ning Lu, Yu-Long Hai, Hai-Yan Lv, Wen-Jie Li, Chun-Lei Yang and Guo-Hua Zhong
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Ning Lu: Shenzhen Institutes of Advanced Technology, Chinese Academy of Sciences, Shenzhen 518055, P. R. China†Nano Science and Technology Institute, University of Science and Technology of China, Suzhou 215123, P. R. China
Yu-Long Hai: Shenzhen Institutes of Advanced Technology, Chinese Academy of Sciences, Shenzhen 518055, P. R. China†Nano Science and Technology Institute, University of Science and Technology of China, Suzhou 215123, P. R. China
Hai-Yan Lv: Shenzhen Institutes of Advanced Technology, Chinese Academy of Sciences, Shenzhen 518055, P. R. China†Nano Science and Technology Institute, University of Science and Technology of China, Suzhou 215123, P. R. China
Wen-Jie Li: Shenzhen Institutes of Advanced Technology, Chinese Academy of Sciences, Shenzhen 518055, P. R. China‡University of Chinese Academy of Sciences, Beijing 100049, P. R. China
Chun-Lei Yang: Shenzhen Institutes of Advanced Technology, Chinese Academy of Sciences, Shenzhen 518055, P. R. China‡University of Chinese Academy of Sciences, Beijing 100049, P. R. China
Guo-Hua Zhong: Shenzhen Institutes of Advanced Technology, Chinese Academy of Sciences, Shenzhen 518055, P. R. China†Nano Science and Technology Institute, University of Science and Technology of China, Suzhou 215123, P. R. China

International Journal of Modern Physics C (IJMPC), 2021, vol. 32, issue 03, 1-12

Abstract: To explore the high-temperature superconductor at low pressures, we have investigated the crystal structures, electronic properties, and possible superconductivity in the case of methane (CH4) doped by lithium in the pressure range of 0−100GPa, based on the first-principles calculations. The results show that Li-intercalated CH4 (Lix(CH4)1−x) can realize metallization and superconductivity at low pressures, even 5GPa. We find that there is a charge transfer between Li and CH4, but the metallization is driven by the change of crystal field induce by doping instead of charge transfer. The critical temperture is predicted from 3.8K at 5GPa for LiCH4 to 12.1K at 100GPa for Li(CH4)4. The low-pressure superconductivity of Lix(CH4)1−x can be further optimized by adjusting component and pressure.

Keywords: Methane; hydrocarbon; superconductivity; pressure; metallization (search for similar items in EconPapers)
Date: 2021
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DOI: 10.1142/S0129183121500327

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