Phonon-mediated high-temperature superconductivity in the ternary borohydride KB2H8 under pressure near 12 GPa
Miao Gao, Xun-Wang Yan, Zhong-Yi Lu, Tao Xiang
DOI 10.1103/PhysRevB.104.L100504 · Physical Review B
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Abstract
The discovery of high-temperature superconductivity in hydrogen-rich compounds has fueled the enthusiasm for finding materials with more promising superconducting properties among hydrides. However, the ultrahigh pressure needed to synthesize and maintain high-temperature hydrogen-rich superconductors hinders the experimental investigation of these materials. For practical applications, it is also highly desired to find more hydrogen-rich materials that superconduct at high temperatures but under relatively lower pressures. Based on first-principles density functional theory, we calculate the electronic and phonon band structures for a ternary borohydride formed by intercalating BH4 tetrahedrons into a fcc potassium lattice, KB2H8. Remarkably, we find that this material is dynamically stable and one of its sp3-hybridized σ-bonding bands is metallized (i.e., partially filled) above a moderate high pressure. This metallized σ-bonding band couples strongly with phonons, giving rise to a strong superconducting pairing potential. By solving the anisotropic Eliashberg equations, we predict that the superconducting transition temperature of this compound is 134–146 K around 12 GPa.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| KB2H8 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 146 | 12 GPa | unknown |
| KB2H8 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 139 | 14 GPa | unknown |
| KB2H8 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 132 | 16 GPa | unknown |
| KB2H8 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 127 | 18 GPa | unknown |
| KB2H8 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 124 | 20 GPa | unknown |
| H3S Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 203 | 155 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 |
| YH9 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 264.5 | 150 GPa | unknown |
| YH10 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 315.5 | 250 GPa | 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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