Combining Quasiparticle Self-Consistent and Machine-Learned DFT+ to Assess Half-Metallicity in Co- and Ni-Based Heuslers
This study evaluates the half-metallicity of Co- and Ni-based Heusler compounds lattice-matched to InAs by comparing standard DFT functionals with quasiparticle self-consistent calculations and a machine-learned DFT+ approach, ultimately identifying CoTiSn and CoZrAl as the most promising half-metallic candidates while highlighting the significant method dependence of predicted spin polarization.