| Cite this article as: Han Pei-Chen,Lin Yong-Yi,Zheng Lei,Liu Qi-Jun,Liu Zheng-Tang,Gao Juan. First-principles study of superconductivityfor the carbon group elements [J]. J. At. Mol. Phys.(原子与分子物理学报), 2025, 42: 042005 (in Chinese) |
| First-principles study of superconductivityfor the carbon group elements |
| Hits 465 Download times 363 Received:November 30, 2023 Revised:December 12, 2023 |
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| DOI
10.19855/j.1000-0364.2025.042005 |
| Key Words
Superconductivity First-principles calculation Carbon group elements electronic structure |
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| Abstract
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| Elements of the group IV, carbon, silicon, germanium, tin and lead, have similar valence electron configurations, but with different superconductivity. Tin and lead can achieve superconductivity under normal pressure, silicon and germanium require high pressure to become superconducting, while the superconductivity of the conventional crystal structure of carbon has not been found at both normal pressure and high pressures. Pressure affects superconductivity in large part by changing the crystal structure and the positions of atoms. In this paper, the first-principles calculations based on the density functional theory (DFT) is used to explore the favorable conditions for inducing superconductivity by comparing and analyzing the crystal structures, electronic structures, phonon properties and superconducting properties of five group IV elements (C, Si, Ge, Sn, Pb) systematically. These results indicate that the higher the number of electron states near the Fermi level, the lower the pressure required for the metallic system to achieve superconductivity. Besides, in a metallic system, the existence of a band gap near the Fermi level will make it easier for the electrons to be localized near the Fermi level, thus increasing the number of electron states near the Fermi level and improving the superconductivity. This work provides ideas for revealing the superconducting mechanism and improving the superconductivity of materials. |
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