High-temperature superconductivity of ternary Ca4BxC23−x clathrates at moderate pressure
Peng Chen, Zepeng Wu, Yang Sun, Tie-Yu Lü, Xinrui Cao, Zi-zhong Zhu, Shunqing Wu
DOI 10.1103/PhysRevB.110.214106 · Physical Review B
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Abstract
The synthesis of SrB3C3 and the research on its analogs demonstrate the high-temperature superconductivity of ternary metal-boron-carbon clathrates at ambient or moderate pressure. Here, we explore the stability and superconductivity of calcium-doped and boron-substituted type-VIII carbon clathrates Ca4BxC23−x (x=0−23) at 25–100 GPa. Based on the structural features and density functional theory (DFT) calculations, we screened 8 388 608 possible B-decorated structures and ultimately identified five thermodynamically metastable superconductors. Among them, Ca4B10C13 (space group I4¯3m) exhibited the highest Tc of ∼101−109 K, between 25 and 100 GPa. The high Tc of Ca4B10C13 originates from strong electron-phonon coupling caused by phonon softening and high density of states at the Fermi level. Our findings suggest that metal-doped and boron-substituted carbon clathrates are promising high-temperature superconductors at moderate pressure.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| Ca4B10C13 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 101 | 25 GPa | unknown |
| Ca4B10C13 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 109 | 100 GPa | unknown |
| SrB3C3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 20 | Pressure unresolved | unknown |
| SrB3C3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 27 | 40 GPa | unknown |
| CaB3C3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 48 | Pressure unresolved | unknown |
| BaB3C3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 43 | Pressure unresolved | unknown |
| KPbB6C6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 88 | Pressure unresolved | unknown |
| RbYbB6C6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 67 | Pressure unresolved | unknown |
| RbBaB6C6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 68 | Pressure unresolved | unknown |
| SrNH4B6C6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 73 | Pressure unresolved | unknown |
| PbNH4B6C6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 86 | Pressure unresolved | unknown |
| CaB2C4 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 1.7 | Pressure unresolved | unknown |
| CaB4C2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 15 | Pressure unresolved | unknown |
| Ca2BC11 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 8.9 | Pressure unresolved | unknown |
| CaBC5 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 5.2 | Pressure unresolved | unknown |
| CaB3C3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 26.1 | Pressure unresolved | unknown |
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