Missing theoretical evidence for conventional room-temperature superconductivity in low-enthalpy structures of carbonaceous sulfur hydrides
Moritz Gubler, José A. Flores-Livas, Anton Kozhevnikov, Stefan Goedecker
DOI 10.1103/PhysRevMaterials.6.014801 · Physical Review Materials
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Abstract
To elucidate the geometric structure of the putative room-temperature superconductor, carbonaceous sulfur hydride (C-S-H), at high pressure, we present the results of an extensive computational structure search of bulk C-S-H at 250 GPa. Using the minima hopping structure prediction method coupled to the GPU-accelerated sirius library, more than 17 000 local minima with different stoichiometries in large simulation cells were investigated. Only 24 stoichiometries are favorable against elemental decomposition, and all of them are carbon-doped H3S crystals. The absence of van Hove singularities or similar peaks in the electronic density of states of more than 3000 candidate phases rules out conventional superconductivity in C-S-H at room temperature.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| H3S Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 203 | 250 GPa | unknown |
| H3S Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 180 | 250 GPa | unknown |
| CH10S2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 125 | 250 GPa | unknown |
| CH11S2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 45 | 250 GPa | unknown |
| CH13S2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 80 | 250 GPa | unknown |
| CH14S2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 75 | 250 GPa | unknown |
| CH7S Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 90 | 250 GPa | unknown |
| CHS Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 30 | 250 GPa | unknown |
| CH4S2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 40 | 250 GPa | unknown |
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