Machine Learning Chemical Guidelines for Engineering Electronic Structures in Half-Heusler Thermoelectric Materials
(a) The valence band edges of half-Heusler electronic structures are primarily composed of orbitals from the - and -sites, and secondarily, orbitals from the -site. The relative contributions of these basis orbitals describe the type of carrier pockets observed in this structure family. (b) Electronic structures with higher concentrations of orbitals at the band edge have carrier pockets at the -point with high degeneracy. (c) Phases with valence band edges dominated by states have carrier pockets at the -point, and (d) band edges dominated by states have carrier pockets at the -point.