Guided design of copper oxysulfide superconductors

We describe a framework for designing novel materials, combining modern first-principles electronic-structure tools, materials databases, and evolutionary algorithms capable of exploring large configurational spaces. Guided by the chemical principles introduced by Antipov et al. , for the design and synthesis of the Hg-based high-temperature superconductors, we apply our framework to screen 333 proposed compositions to design a new layered copper oxysulfide, Hg(CaS) 2 CuO 2 . We evaluate the prospects of superconductivity in this oxysulfide using theories based on charge-transfer energies, orbital distillation and uniaxial strain.