High-Pressure Structures of Disilane and Their Superconducting Properties
José A. Flores-Livas, Maximilian Amsler, Thomas J. Lenosky, Lauri Lehtovaara, Silvana Botti, Miguel A. L. Marques, Stefan Goedecker
DOI 10.1103/PhysRevLett.108.117004 · Physical Review Letters
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Abstract
A systematic ab initio search for low-enthalpy phases of disilane (Si2H6) at high pressures was performed based on the minima hopping method. We found a novel metallic phase of disilane with Cmcm symmetry, which is enthalpically more favorable than the recently proposed structures of disilane up to 280 GPa, but revealing compositional instability below 190 GPa. The Cmcm phase has a moderate electron-phonon coupling yielding a superconducting transition temperature Tc of around 20 K at 100 GPa, decreasing to 13 K at 220 GPa. These values are significantly smaller than previously predicted Tc’s for disilane at equivalent pressure. This shows that similar but different crystalline structures of a material can result in dramatically different Tc’s and stresses the need for a systematic search for a crystalline ground state.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| Si2H6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 20 | 100 GPa | unknown |
| Si2H6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 13 | 220 GPa | unknown |
| Si2H6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 12.4 | 160 GPa | unknown |
| Si2H6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 64.6 | 175 GPa | unknown |
| Si2H6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 80.1 | 200 GPa | unknown |
| Si2H6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 139 | 275 GPa | unknown |
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