Abstract
By using ab-initio formulism the thermo-physical, electronic, elasto-mechanical and structural properties of Fe2ZrSi Heusler along the band structure are examined at high pressure by implementing modified Becke-Johnson (mBJ) scheme. The elastic properties are sued to infer their nature of bonding and the mechanical stability. The elastic moduli define Fe2ZrSi Heusler as brittle with anisotropic behavior. The present alloy exhibits high melting and Debye temperatures at normal pressure. With the increase in pressure the band-gap reduces and a change from semiconductor to metallic state is seen. Moreover, we have investigated the thermo-physical character against pressure and temperature where thermoelectric coefficients and thermodynamic parameters are defined. The thermoelectric response ensure the material for recovery waste heat systems. The deliberated ground state properties of Fe2ZrSi functional material may assist the likelihood experimental synthesis for future energy harvesting technologies and applications.
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