Abstract
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, \emph{et. al.}, for the design and synthesis of the Hg-based high-temperature superconductors, we apply our framework to design a new layered copper oxysulfide, Hg(CaS)CuO. We evaluate the prospects of superconductivity in this oxysulfide using theories based on charge-transfer energies, orbital distillation and uniaxial strain.
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