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arXiv · 1503.00331

Guided design of copper oxysulfide superconductors

Chuck-Hou Yee·Turan Birol·Gabriel Kotliar
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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.

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Chuck-Hou Yee, Turan Birol, Gabriel Kotliar. 2015-03-01. Guided design of copper oxysulfide superconductors. https://doi.org/10.1209/0295-5075/111/17002

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