INVESTIGATION OF ELECTRONIC, MECHANICALAND THERMOELECTRIC PROPERTIES OF QUATERNARY HEUSLER COMPOUNDS ZrRhTiZ (Z= In, Al)

Abstract

This work uses the first-principles method to investigate the electrical, mechanical, and transport properties of quaternary Heusler compounds ZrRhTiZ (Z=ln, Al). ZrRhTiIn and ZrRhTiAl have lattice constants of 6.62 Å and 6.44 Å, respectively, which are in good agreement with previous studies. The alloys are semiconducting in the spin-down state, with indirect bandgaps of 0.39eV for ZrRhTiIn and 0.30eV for ZrRhTiAl, respectively, but metallic in the spin-up state, resulting in half-metallic ferromagnets. Several thermoelectric parameters are discussed in the paper, including the Seebeck coefficient, electrical and thermal conductivities, and power factor. For ZrRhTiAl and ZrRhTiln alloys, the maximum reported power factors are 1.57x1011Wm-1K -2s -1 and 0.66x1011Wm-1K -2s -1 , respectively. All of these features point to the possibility of using these materials in spintronic and thermoelectric devices.