Guided design of copper oxysulfide superconductors

Department of Physics & Astronomy, Rutgers, The State University of New Jersey - Piscataway, NJ 08854, USA

^(a) chuckyee@physics.rutgers.edu

Received: 16 June 2015
Accepted: 30 June 2015

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 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)₂CuO₂. We evaluate the prospects of superconductivity in this oxysulfide using theories based on charge-transfer energies, orbital distillation and uniaxial strain.