First-principles investigations of the electronic, magnetic and thermoelectric properties of VTiRhZ (Z= Al, Ga, In) Quaternary Heusler Alloys

TL;DR

This study uses density functional theory to explore the structural, electronic, magnetic, and thermoelectric properties of VTiRhZ (Z= Al, Ga, In) quaternary Heusler alloys, revealing their potential for spintronics and thermoelectric applications.

Contribution

The paper provides the first comprehensive first-principles analysis of VTiRhZ alloys, identifying their stable structures and promising spintronic and thermoelectric properties.

Findings

VTiRhGa and VTiRhIn are half-metallic ferromagnets with 100% spin polarization.

The thermoelectric figure-of-merit (ZT) values are high, indicating good thermoelectric performance.

The most stable structure of these alloys is the type-I configuration.

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 3{\mu}B, 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.