Theoretical Predictions of Ternary Hydrides Under Pressure

It has been found that hydrogen-rich materials are good candidates for superconductivity under pressure. Inspired by the discovery of high temperature superconductivity in binary hydrides of sulphur and calcium, we considered a number of ternary systems containing these elements. The XtalOpt evolutionary algorithm was used to predict their crystal structures, and first-principles calculations were carried out to determine the properties, bonding and electronic structures of stable and metastable structures. A number of superconducting phases have been found with critical temperatures ranging between 60 K to 120 K.