High-pressure structures of disilane and their superconducting properties

TitleHigh-pressure structures of disilane and their superconducting properties
Publication TypeJournal Article
Year of Publication2012
Flores-Livas, JA, Amsler, M, Lenosky, TJ, Lehtovaara, L, Botti, S, Marques, M, Goedecker, S
Refereed DesignationRefereed
JournalPhys. Rev. Lett.
Volume108, 117004

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.



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