High-Pressure Structures of Disilane and Their Superconducting Properties

Flores-Livas, Jose A. and Amsler, Maximilian and Lenosky, Thomas J. and Lehtovaara, Lauri and Botti, Silvana and Marques, Miguel A. L. and Goedecker, Stefan. (2012) High-Pressure Structures of Disilane and Their Superconducting Properties. Physical Review Letters, 108 (11). p. 117004.

Full text not available from this repository.

Official URL: https://edoc.unibas.ch/76343/

Downloads: Statistics Overview


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 T-c of around 20 K at 100 GPa, decreasing to 13 K at 220 GPa. These values are significantly smaller than previously predicted T-c's for disilane at equivalent pressure. This shows that similar but different crystalline structures of a material can result in dramatically different T-c's and stresses the need for a systematic search for a crystalline ground state.
Faculties and Departments:05 Faculty of Science > Departement Physik > Physik > Physik (Goedecker)
UniBasel Contributors:Goedecker, Stefan
Item Type:Article, refereed
Article Subtype:Research Article
Publisher:American Physical Society
Note:Publication type according to Uni Basel Research Database: Journal article
Identification Number:
Last Modified:22 Apr 2020 12:11
Deposited On:22 Apr 2020 12:11

Repository Staff Only: item control page