Search for high-Tc conventional superconductivity at megabar pressures in the lithium-sulfur system
Christian Kokail, Christoph Heil, Lilia Boeri
DOI 10.1103/PhysRevB.94.060502 · Physical Review B
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Abstract
Motivated by the recent report of superconductivity above 200 K in ultra-dense hydrogen sulfide, we search for high-TC conventional superconductivity in the phase diagram of the binary Li-S system, using ab initio methods for crystal structure prediction and linear response calculations for the electron-phonon coupling. We find that at pressures higher than 20 GPa, several new compositions, besides the known Li2S, are stabilized; many exhibit electride-like interstitial charge localization observed in other alkali-metal compounds. Of all predicted phases, only an fcc phase of Li3S, metastable before 640 GPa, exhibits a sizable TC, in contrast to what is observed in sulfur and phosphorus hydrides, where several stoichiometries lead to high TC. We attribute this difference to 2s−2p hybridization and avoided core overlap, and predict similar behavior for other alkali-metal compounds.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| Li3S Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 0 | 100 GPa | unknown |
| LiS3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 5.4 | 100 GPa | unknown |
| Li Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 2.2 | 500 GPa | unknown |
| Li5S Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 8.6 | 500 GPa | unknown |
| Li3S Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 0 | 500 GPa | unknown |
| Li3S Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 80 | 500 GPa | unknown |
| Li3S Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 50.1 | 640 GPa | unknown |
| Li2S Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 0 | 500 GPa | unknown |
| LiS2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 7.6 | 500 GPa | unknown |
| H3S Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 180 | 200 GPa | unknown |
| Li3SH Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 169 | 500 GPa | unknown |
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