Prediction of high-temperature ambient-pressure superconductivity in hexagonal boron-rich clathrates
Bin Li, Yuxiang Fan, Chuanhui Yin, Junjie Zhai, Cong Zhu, Zhisi Cao, Jie Cheng, Shengli Liu
DOI 10.1103/PhysRevB.111.014510 · Physical Review B
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Abstract
Inspired by recent predictions of superconductivity in B-C framework clathrates, we employ density functional theory to explore potential superconductors among hexagonal hydride-substituted compounds with compositions XB8C, XB7C2, XB6C3, XB3C6, XB2C7, and XBC8. Our high-throughput calculations on 96 compounds reveal several dynamically stable candidates exhibiting superconductivity at ambient pressure. An analysis of the electronic structures and electron-phonon coupling demonstrates that CaB8C, SrB8C, and BaB8C possess superconducting transition temperatures (Tc) exceeding 50 K, with CaB8C exhibiting the highest predicted Tc of 77.1 K among all stable compounds studied. These findings expand the family of B-C clathrate superconductors and provide valuable insights for experimental efforts aimed at discovering different superconducting materials.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| CaB8C Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 77.1 | Pressure unresolved | unknown |
| SrB8C Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 50 | Pressure unresolved | unknown |
| BaB8C Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 50 | Pressure unresolved | unknown |
| H3S Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 203 | 200 GPa | unknown |
| MgH6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 271 | 300 GPa | unknown |
| CaH6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 235 | 150 GPa | unknown |
| LaH10 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 280 | 210 GPa | unknown |
| CeH9 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 117 | 200 GPa | unknown |
| LaBeH8 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 110 | 80 GPa | unknown |
| LaBH8 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 126 | 50 GPa | unknown |
| CeBeH8 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 56 | 10 GPa | unknown |
| CeBH8 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 118 | 150 GPa | unknown |
| (La,Y)H10 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 253 | 183 GPa | unknown |
| CaC6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 11.5 | Pressure unresolved | unknown |
| Cs3C60 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 40 | Pressure not reported | unknown |
| RbCs2C60 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 33 | Pressure not reported | unknown |
| MgB2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 39 | Pressure unresolved | unknown |
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