Ambient-pressure high-temperature superconductivity exceeding 100 K in three-dimensional carbon structures

Shen-Ao Li; Rui Niu; Ying-Ming Liu; Xin Fu; Xiao-Jia Chen; Hai-Qing Lin; Guo-Hua Zhong

doi:10.1103/PhysRevB.111.054523

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Ambient-pressure high-temperature superconductivity exceeding 100 K in three-dimensional carbon structures

Shen-Ao Li, Rui Niu, Ying-Ming Liu, Xin Fu, Xiao-Jia Chen, Hai-Qing Lin, Guo-Hua Zhong

DOI 10.1103/PhysRevB.111.054523 · Physical Review B

T1

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Abstract

In order to explore the high-temperature superconductivity of novel carbon structures at ambient pressure, we have investigated the crystal structures, electronic states, dynamics, and electron-phonon interactions of carbon-hydrogen (carbon-rich) system by means of structural search predictions as well as first-principles calculations. A novel three-dimensional carbon structure intercalated by hydrogen atoms, P63/mcmHC6, is obtained. The results show that P63/mcmHC6 is thermodynamically and dynamically stable at ambient pressure. This is a carbon-based structure, and its stability mainly comes from the strong covalent hybridization between carbon and carbon. The role of hydrogen is mainly to introduce hybrid energy bands in the band gap to promote metallization, and the electron-phonon coupling is mainly contributed by carbon. The superconducting transition temperature of P63/mcmHC6 reaches 107 K at ambient pressure. Comparing carbon and carbonlike structured superconductors, we point out that three-dimensional carbon or carbonlike structures are an interesting direction for exploring ambient-pressure high-temperature superconductivity.

Source-reported materials — not catalogue approval

Formula	Reported Tc (K)	Pressure (GPa)	Type
P63/mcmHC6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	107	Pressure unresolved	unknown
HC6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	107	Pressure unresolved	unknown
YbC6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	6.5	Pressure not reported	unknown
CaC6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	11.5	Pressure not reported	unknown
Li Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	5.9	Pressure not reported	unknown
C60 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	18	Pressure not reported	unknown
GaC6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	77	Pressure unresolved	unknown
GeC6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	77	Pressure unresolved	unknown