Investigation of electronic, mechanical and thermoelectric properties of quaternary Heusler compounds ZrRhTiZ (Z = ln, Al)

Abstract

In the present work, a first-principles investigation of the electronic, mechanical and transport properties of quaternary Heusler compounds ZrRhTiZ (Z = ln, AI) is reported. The observed lattice constants for ZrRhTiIn and ZrRhTiAl are 6.62Å and 6.44Å, respectively, which are in good agreement with earlier work. The alloys are semiconducting in spin-down state with indirect bandgap 0.39 eV and 0.30 eV for ZrRhTiIn & ZrRhTiAl, respectively but metallic in spin-up state which make them half-metallic ferromagnets. Various thermoelectric properties namely, Seebeck coefficient, electrical and thermal conductivities, and power factor are reported in the paper. The highest observed values of power factors are 1.57x10 11 Wm −1 K −2 s −1 and ∼ 0.66x10 11 Wm −1 K −2 s −1 for ZrRhTiAl and ZrRhTiIn alloys, respectively. All these properties indicate that these materials can be employed in spintronic and thermoelectric devices.