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

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 6.62 angstrom and 6.44 angstrom, 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 similar to 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. Copyright (C) 2022 Elsevier Ltd. All rights reserved.