High-pressure phases of silane.
High-pressure phases of silane SiH4 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.
Pickard
Chris J
CJ
Theory of Condensed Matter Group, Cavendish Laboratory, J. J. Thomson Avenue, Cambridge CB3 0HE, United Kingdom.
Needs
R J
RJ