High-temperature superconductivity in SrB3C3 and BaB3C3 predicted from first-principles anisotropic Migdal-Eliashberg theory
Jin-Ning Wang, Xun-Wang Yan, Miao Gao
DOI 10.1103/PhysRevB.103.144515 · Physical Review B
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Abstract
Very recently, carbon-boron clathrate SrB3C3 has been successfully synthesized, in which carbon and boron atoms form sp3-bonded truncated octahedral cages. Interestingly, the sp3-hybridized σ-bonding bands are partially occupied. This may drive SrB3C3 into a superconducting state, like boron-doped diamond. By means of density functional first-principles calculations and Wannier interpolation technique, we have investigated the electron-phonon coupling and phonon-mediated superconductivity in SrB3C3. Our calculations reveal that there exists strong coupling between sp3-hybridized σ-bonding bands and boron-associated Eg phonon modes. Based on the Migdal-Eliashberg theory, we self-consistently solve the anisotropic Eliashberg equations. It is found that SrB3C3 is a single-gap superconductor, with superconducting transition temperature being 40 K. The anisotropic ratio of superconducting energy gap is computed to be 32.8%. Further replacing Sr with Ba, the transition temperature can be boosted to 43 K in BaB3C3 due to phonon softening. These findings suggest that SrB3C3 and BaB3C3 are phonon-mediated high-temperature anisotropic s-wave superconductors.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| SrB3C3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 40 | 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 |
| Ba8Si46 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 8 | Pressure not reported | unknown |
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