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Ferromagnetic and Thermoelectric properties of Fe2CrAs alloy : Firstprinciples investigations

Mansour Benidris, Zoubir AZIZ*, Sabria Terkhi, Djohar Chenine, OumElKheir Youb, Bouabdellah Bouadjemi and Mohammed Abderrahim Bennani

In this paper, the full potential linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT) is used to study the structural, electronic, magnetic, elastic and thermoelectric properties of Fe2CrAs full Heusler alloy. Exchange and correlations are treated by both the generalized gradient approximation of Perdew, Burke and Ernzerh (GGA PBE) and theTran-Blaha modified Beck-Johnson (TB-mBJ). Elastic properties indicate that this Heusler is mechanically stable, stiffer, ductile and exhibits ionic bond. The electronic properties exhibit a half-metallic character for this compound with a direct bandgap. The total magnetic moment calculated is in good agreement with the Slater-Pauling rule for full Heusler alloys with a value equal to 3 μB. Our material is ferromagnetic and the integer value of the total magnetic moment confirms its half metallicity. By the Boltzmann transport theory we have computed thermoelectric parameters like, Seebeck coefficient (S), electrical (s/τ), thermal conductivity (κ/τ) and figure of merit (ZT)for 50 K–800 K temperature range to explore the potential of this material for thermoelectric applications. ZT values of 0.98 and 0.78 are obtained for 50 K and 800 K respectively. So the full-heusler alloy has the potential to be used in spintronic and thermoelectric device applications.