High-throughput computational screening of Heusler compounds with phonon considerations for enhanced material discovery

We have identified stable and functional Heusler compounds using a high-throughput computational screening approach that incorporates phonon calculations. By evaluating the thermodynamic and dynamical stability of ternary ordered Heusler compounds, we have discovered ~4,000 compounds that are likely stable. Among them, we have identified over 600 magnetic systems, including 47 candidates of the compensated ferrimagnet.

The generated DFT results are publicly available at https://www.nims.go.jp/group/spintheory/database/.