High-Tc superconductivity in doped boron-carbon clathrates
Simone Di Cataldo, Shadi Qulaghasi, Giovanni B. Bachelet, Lilia Boeri
DOI 10.1103/PhysRevB.105.064516 · Physical Review B
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Abstract
We report a high-throughput ab initio study of the thermodynamic and superconducting properties of the recently synthesized XB3C3 clathrates. These compounds, in which boron and carbon form a spongelike network of interconnected cages each enclosing a central X atom, are attractive candidates to achieve high-Tc conventional superconductivity at ambient pressure, due to the simultaneous presence of a stiff B-C covalent network and a tunable Fermi energy due to the X atom acting as a charge reservoir. Ternary compounds like CaB3C3, SrB3C3, and BaB3C3 are predicted to exhibit Tc ≲50 K at moderate or ambient pressures, which may further increase up to 77 K if the original compounds are hole doped, by replacing the divalent alkaline earth with a monovalent alkali metal to form an ordered XYB6C6 alloy.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| CaB3C3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 48 | Pressure unresolved | unknown |
| SrB3C3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 44 | Pressure unresolved | unknown |
| BaB3C3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 50 | Pressure unresolved | unknown |
| SH3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 203 | Pressure not reported | unknown |
| MgB2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 40 | Pressure unresolved | unknown |
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