Guided design of copper oxysulfide superconductors

Chuck Hou Yee, Turan Birol, Gabriel Kotliar

Research output: Contribution to journalArticlepeer-review

7 Scopus citations

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.

Original languageEnglish (US)
Article number17002
JournalEPL
Volume111
Issue number1
DOIs
StatePublished - Jul 1 2015

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