High-pressure phases of silane

Abstract

It has been suggested that hydrogen may metallise at lower pressures if it is ``precompressed''. Here we introduce a search strategy for predicting high-pressure structures and apply it to silane using first-principles electronic structure computations. It is based on relaxing randomly chosen structures, and is demonstrated to work well for unit cells containing up to at least ten atoms. We predict that silane will metallise at higher pressures than previously anticipated, but we suggest that the metallic phase might show high-temperature superconductivity at experimentally accessible pressures.

5 pages, 3 figures and 1 table

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• Predicting crystal structures: the Parrinello-Rahman method revisited
• Global minimum determination of the Born-Oppenheimer surface within density functional theory

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