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

Autor:	Hind Alqurashi, Raad Haleoot, Bothina Hamad
Jazyk:	angličtina
Rok vydání:	2021
Předmět:	Condensed Matter::Materials Science Condensed Matter - Materials Science Materials Science (cond-mat.mtrl-sci) FOS: Physical sciences General Materials Science Computational Physics (physics.comp-ph) Condensed Matter Physics Physics - Computational Physics
Popis:	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. Comment: 40 pages, 7 figures, 5 tables
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ce9b4b18e2673b6d9e35a8823ad50611 http://arxiv.org/abs/2111.06915 Zobrazit plný text záznamu