Theoretical Prediction of Sulfides Under Pressure

Inspired by the discovery of high temperature superconductivity in the hydrogen/sulfur system, the XtalOpt evolutionary algorithm has been used to predict the structures of binary and ternary sulfides under pressure. A number of stable and metastable phases with novel stoichiometries are found at pressures attainable in diamond anvil cells. The electronic structure and superconducting properties of these phases are analyzed.