High-pressure phases of silane

TL;DR

This paper introduces a computational method to predict high-pressure phases of silane, revealing it may become metallic and potentially superconducting at pressures accessible in experiments.

Contribution

It presents a new search strategy for high-pressure structures using first-principles calculations, applied specifically to silane, predicting metallization at higher pressures than previously thought.

Findings

Silane likely metallizes at higher pressures than previously predicted.

The metallic phase of silane might exhibit high-temperature superconductivity.

The proposed method effectively predicts complex high-pressure structures.

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.