期刊
MATERIALS CHEMISTRY AND PHYSICS
卷 278, 期 -, 页码 -出版社
ELSEVIER SCIENCE SA
DOI: 10.1016/j.matchemphys.2021.125685
关键词
Quaternary Heusler alloys; DFT; Half-metallic; Magnetic properties; Mechanical properties; Thermoelectric properties
资金
- Al-Baha university
- Saudi Arabian Cultural Mission
Density functional theory was used to investigate the properties of VTiRhZ alloys. It was found that VTiRhGa and VTiRhIn alloys have potential as spintronic materials, and VTiRhZ alloys have potential for thermoelectric applications.
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.
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