Guided design of copper oxysulfide superconductors

Using the framework of chemical intuition introduced by Antipov, \emph{et. al.}, in his synthesis of the Hg-based high-temperature superconductors, supplemented with modern first-principles electronic structure tools, materials databases, and evolutionary algorithms capable of exploring large configurational spaces, we design a novel family of copper oxysulfides. We explore the predictions of theories based on charge-transfer energies, orbital distillation and uniaxial strain on the superconducting transition temperatures of these oxysulfides.