Metallization and superconductivity in potassium-doped methane

Jia-Xing Han, Han Zhang () and Guo-Hua Zhong
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Jia-Xing Han: Department of Physics, Peking University, Beijing 100871, P. R. China2Beijing Computational Science Research Center, Beijing 100193, P. R. China
Han Zhang: Department of Physics, Peking University, Beijing 100871, P. R. China
Guo-Hua Zhong: Shenzhen Institutes of Advanced Technology, Chinese Academy of Sciences, Shenzhen 518055, P. R. China

International Journal of Modern Physics C (IJMPC), 2019, vol. 30, issue 08, 1-13

Abstract: Metallization of methane (CH4) has always been an interesting issue. Here, we report a study on the structure, metallization and superconductivity in K-doped CH4 under pressure, based on the particle swarm optimization, density functional theory, and density functional perturbation theory. Summarizing the thermodynamical and dynamical stabilities, the electronic band structures, and the electron–phonon interaction calculations, we predicted that K-doped CH4 in P21∕m space-group is a metal and a possible superconductor in the pressure range of 70−90 GPa. The superconducting critical temperature is about 12.7 K at 80 GPa. It was found that the charge transfer from K to CH4 drives the metallization and mainly contributes to the electron–phonon interaction. The result confirms that CH4 can become a metal and superconductor under the electron doping and the relative low pressure.

Keywords: Methane; hydrocarbon; superconductivity; pressure; metallization (search for similar items in EconPapers)
Date: 2019
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DOI: 10.1142/S012918311950061X

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