High-Throughput Screening of All--Metal Heusler Alloys for Magnetocaloric Applications.

Due to their versatile composition and customizable properties, ABC Heusler alloys have found applications in magnetic refrigeration, magnetic shape memory effects, permanent magnets, and spintronic devices. The discovery of all--metal Heusler alloys with improved mechanical properties compared to those containing main group elements presents an opportunity to engineer Heusler alloys for energy-related applications. Using high-throughput density-functional theory calculations, we screened magnetic all--metal Heusler compounds and identified 686 (meta)stable compounds.

Accelerated Screening of Ternary Chalcogenides for Potential Photovoltaic Applications.

Chalcogenides, which refer to chalcogen anions, have attracted considerable attention in multiple fields of applications, such as optoelectronics, thermoelectrics, transparent contacts, and thin-film transistors. In comparison to oxide counterparts, chalcogenides have demonstrated higher mobility and -type dopability, owing to larger orbital overlaps between metal-X covalent chemical bondings and higher-energy valence bands derived by p-orbitals. Despite the potential of chalcogenides, the number of successfully synthesized compounds remains relatively low compared to that of oxides, suggesting the presence of numerous unexplored chalcogenides with fascinating physical characteristics.

High-Throughput Design of Magnetocaloric Materials for Energy Applications: MM´X alloys.

Magnetic refrigeration offers an energy efficient and environmental friendly alternative to conventional vapor-cooling. However, its adoption depends on materials with tailored magnetic and structural properties. Here a high-throughput computational workflow for the design of magnetocaloric materials is introduced.