Electronic properties of half-Heusler compounds XCrSb (X = Fe, Ru, Os): Potential applications as spintronics and high-performance thermoelectric materials

First-principles computations were used to investigate the magnetic, structural, thermoelectric, and electronic properties of the XCrSb (X = Fe, Ru, Os) half-Heuslers. The formation energies and structural phases of all three compounds were determined. The description of the magnetic moments, spin-polarized electronic band -structures, and density of states revealed the half-metallic behaviour of the Type-1 half-Heuslers. Furthermore, thermoelectric (TE) parameters such as the dimensionless figure-of-merit (zT), Seebeck coefficient (S), electrical conductivity (sigma/tau), power factor (PF), and thermal conductivity (kappa/tau) were investigated using Boltzmann transport theory. Our findings suggest that Type-1 FeCrSb and RuCrSb favour thermoelectric applications at ambient and high temperatures, whereas OsCrSb is a poor TE material because of its low zT.