2021/11/12 by Hind Alqurashi, Alqurashi, Hind, Raad Haleoot +3
Engineering · Materials Science · #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Heusler alloys: electronic and magnetic properties #Intermetallics and Advanced Alloy Properties #MXene and MAX Phase Materials #Materials Science (cond-mat.mtrl-sci)
paper · pdf · doi:10.48550/arxiv.2111.06915
openalex publication_date 2021/11/12 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
Calculations using density functional theory (DFT) were performed to\ninvestigate the structural, dynamical, mechanical, electronic, magnetic, and\nthermoelectric properties of VTiRhZ (Z = Al, Ga, In) alloys. The most stable\nstructure of these alloys was found to be the type-I configuration. Using\nGGA-PBE functional, VTiRhGa, and VTiRhIn alloys are predicted as half-metallic\nferromagnets with a 100% spin-polarization and a total magnetic moment of\n3\μB, which is promising for spintronic applications. The thermoelectric\nproperties and lattice thermal conductivity of VTiRhZ alloys were obtained\nusing the Boltzmann transport theory within the constant relaxation time and\nSlack equation, respectively. The figure-of-merit (ZT) values of VTiRhAl,\nVTiRhGa, and VTiRhIn alloys were found to be 0.96, 0.88 and 0.64, respectively,\nwhich are promising for future thermoelectric applications.\n