Guided design of copper oxysulfide superconductors

TL;DR

This paper presents a computational framework combining electronic structure tools, databases, and evolutionary algorithms to design new superconducting materials, demonstrated by proposing a novel copper oxysulfide with potential high-temperature superconductivity.

Contribution

It introduces a guided design approach integrating first-principles calculations and evolutionary algorithms for discovering new superconductors, exemplified by a novel copper oxysulfide compound.

Findings

Proposed a new layered copper oxysulfide, Hg(CaS)₂CuO₂.

Evaluated its potential for high-temperature superconductivity.

Applied theories based on charge-transfer and orbital effects to assess superconductivity.

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)$_2$CuO$_2$. We evaluate the prospects of superconductivity in this oxysulfide using theories based on charge-transfer energies, orbital distillation and uniaxial strain.