Abstract
High-pressure phases of silane are predicted using first-principles electronic structure methods. We search for low-enthalpy structures by relaxing from randomly chosen initial configurations, a strategy which is demonstrated to work well for unit cells containing up to at least ten atoms. We predict that silane will metallize at higher pressures than previously anticipated but might show high-temperature superconductivity at experimentally accessible pressures.
- Received 12 April 2006
DOI:https://doi.org/10.1103/PhysRevLett.97.045504
©2006 American Physical Society