Abstract
Calculations using density functional theory (DFT) were performed to investigate the structural, dynamical, mechanical, electronic, magnetic, and thermoelectric properties of VTiRhZ (Z = Al, Ga, In) alloys. The most stable structure of these alloys was found to be the type-I configuration. Using GGA-PBE functional, VTiRhGa, and VTiRhIn alloys are predicted as half-metallic ferromagnets with a 100% spin-polarization and a total magnetic moment of 3μB, which is promising for spintronic applications. The thermoelectric properties and lattice thermal conductivity of VTiRhZ alloys were obtained using the Boltzmann transport theory within the constant relaxation time and Slack equation, respectively. The figure-of-merit (ZT) values of VTiRhAl, VTiRhGa, and VTiRhIn alloys were found to be 0.96, 0.88 and 0.64, respectively, which are promising for future thermoelectric applications.
•The band gap of VTiRhAl alloy predicts semiconductors in both spin channels.•VTiRhZ (Z = Ga, In) alloys are found to be half-metallic ferromagnets with 100% spin-polarization.•VTiRhZ (Z = Al, Ga, In) alloys are thermodynamic, dynamic, and mechanically stability.•VTiRhAl alloy exhibited the highest figure of merit value of 0.96.