Van Hove singularity induced phonon-mediated superconductivity above 77 K in hole-doped SrB3C3
Ting-Ting Gai, Peng-Jie Guo, Huan-Cheng Yang, Yan Gao, Miao Gao, Zhong-Yi Lu
DOI 10.1103/PhysRevB.105.224514 · Physical Review B
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Abstract
To design a phonon-mediated superconductor with transition temperature above the liquid-nitrogen temperature under ambient pressure, we align the Fermi level of compound SrB3C3 to a Van Hove singularity by introducing 0.4 hole/f.u., namely Rb0.4Sr0.6B3C3. Based on density functional first-principles calculations and the Wannier interpolation technique, the electronic structure, lattice dynamics, and electron-phonon coupling (EPC) of Rb0.4Sr0.6B3C3 are investigated. Both the enlarged density of states at the Fermi level and the softened phonons play important roles to enhance the EPC. By solving the anisotropic Eliashberg equations, we find that the transition temperature of Rb0.4Sr0.6B3C3 is 83 K, successfully exceeding the liquid-nitrogen temperature at ambient pressure condition. Moreover, our calculations reveal that there is a single-gap to two-gap superconductivity transition in comparison with SrB3C3.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| Rb0.4Sr0.6B3C3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 83 | Pressure unresolved | unknown |
| SrB3C3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 40 | Pressure unresolved | unknown |
| MgB2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 39 | Pressure unresolved | unknown |
| KB2H8 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 146 | 12 GPa | unknown |
| CeH10 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 115 | 95 GPa | unknown |
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