Co-based Heusler alloys, High-throughput calculations, Thermodynamic stability, Curie temperature, Magneto-crystalline anisotropy energy
Half-antiperovskites, kagome lattice, high-throughput, mechanical properties, magnetic ground state
Rare-earth-free permanent magnets, First-principles alloy screening, Magnetocrystalline anisotropy, Iron nitrides (a" -Fe16N2)
Cathode redox chemistry, XPS measurements, DMFT calculations, Charge transfer multiplet model