Alkali-based half metals as sustainable materials for spin electronics and energy harvesting application — Materials computation

The structural, mechanical, electronic, magnetic, and thermoelectric properties of alkali-based half-Heusler alloys (LiCrGe, LiCrSn, and LiCrPb) are investigated using the Wien2k code. These alloys exhibit half-metallic behavior in both ferromagnetic and antiferromagnetic phases. A phase transition from a stable ferromagnetic phase to a more stable antiferromagnetic phase indicates ductility. In the antiferromagnetic phase, using GGA exchange–correlation functional with 10,000 $K$-points, a band gap is observed in the spin-up state, with band gap energies of 0.9367 eV, 0.7762 eV, and 0.7913 eV, respectively. The alloys have a spin magnetic moment of −3${\mu }_B$, consistent with the Slater–Pauling rule. They also exhibit high Curie temperatures and 100% spin polarization in the spin-down state. The alloys LiCrZ (Z $=$ Ge, Sn, Pb) shows promising thermoelectric behavior. Using the BolzTrap package, we observed, high Seebeck coefficient, electrical conductivity, low thermal conductivity, and enhanced power factor. The p-type LiCrZ (Z $=$ Ge, Sn, Pb) compounds show thermoelectric figure of merit of 0.52, 0.76, and 0.84 at 1200 K, while n-type compounds have figure of merit of 0.56, 0.65, and 0.80 at the same temperature. These properties make these materials promising for spintronic and thermoelectric applications.