Guided design of copper oxysulfide superconductors

Journal Article · Wed Jul 01 00:00:00 EDT 2015 · Europhysics Letters

DOI:https://doi.org/10.1209/0295-5075/111/17002· OSTI ID:1386254

Yee, Chuck-Hou; Birol, Turan; Kotliar, Gabriel

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.

• Research Organization: Energy Frontier Research Centers (EFRC) (United States). Center for Emergent Superconductivity (CES)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES)
• DOE Contract Number: AC02-98CH10886
• OSTI ID: 1386254
• Journal Information: Europhysics Letters, Vol. 111, Issue 1; Related Information: CES partners with Brookhaven National Laboratory (BNL); Argonne National Laboratory; University of Illinois, Urbana-Champaign; Los Alamos National Laboratory; ISSN 0295-5075
• Publisher: IOP Publishing
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
phonons
thermal conductivity
energy storage (including batteries and capacitors)
superconductivity
defects
spin dynamics