Comparative study of magnetic stability, electronic, optical, thermoelectric and thermal properties of Co2FeSn and Fe2CoSn full Heusler alloys from first principles approch

Abstract

We give an account the ab-initio calculations of the Co2FeSn and Fe2CoSn compounds. The studied Heusler systems are stable in ferromagnetic nature. The obtained elastic constants exhibit that these matters satisfy the criteria stability. The lattice parameter reduces after the interchanging of Co to Fe atoms positions in Co2FeSn compound. Using modified Becke-Johnson generalized gradient approximation, the Co2FeSn shows half-metallic nature, while Fe2CoSn Heusler system exhibits the metallic behavior. Further, the enhanced magnetic moment was obtained in Fe2CoSn alloy after the interchanging of Co to Fe positions in Co2FeSn compound. The optoelectronic properties have been identified by an analysis of the optical parameters. Further, the thermoelectric coefficients are evaluated for temperature range 200–900 K in order to survey the potential of these alloys for applications in thermoelectric applications. Also, the thermodynamic quantities are computed over the temperature range of 0–1200 K in order to discuss the thermal stability of these alloys.