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First-principles investigation on the novel half-Heusler VXTe (X=Cr, Mn, Fe, and Co) alloys for spintronic and thermoelectric applications by Muhammad Atif Sattar; Mehreen Javed; Najwa Al Bouzieh; Maamar Benkraouda; Noureddine Amrane is a Engineering article available to read on EtoBox.

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Half-Heusler (HH) alloys are a well-known and extensively researched family of thermoelectric (TE), magnetic, and spintronic materials. Doping may significantly increase the thermoelectric conversion efficiency of these materials; nevertheless, practical applications remain far. As a result, the hunt for superior parent TE alloys is critical. Using extensive first-principles density functional calculations, we predicted a novel class of vanadiumbased four HH VXTe alloys, where X is one of the four elements: Cr, Mn, Fe, and Co. Their TE properties, as well as their mechanical, magnetic, electrical, and structural stability, have been studied in depth. Their mechanical and thermodynamic stability is confirmed using the predicted elastic constants, formation and cohesive energies, and phonon spectra. A comprehensive analysis of elastic constants and moduli demonstrates that HH VXTe alloys possess elastic anisotropy with reasonably good machinability, higher melting and Debye temperatures, mixed bonding characteristics with ionic and covalent contributions, and brittle nature, except for VCoTe, which is ductile. We find that the ground state of HH VCrTe and VFeTe is ferrimagnetic, whil

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Author

Muhammad Atif Sattar; Mehreen Javed; Najwa Al Bouzieh; Maamar Benkraouda; Noureddine Amrane

Publisher

Elsevier BV

Published

2023

Language

EN

Field

Engineering (Physical Sciences)