Investigation of pressure induced phase transition and thermoelectrics of semiconducting Fe2ZrSi

By using ab-initio formulism the thermoelectric, electronic and structural properties of Fe2ZrSi Heusler along the band structure are examined at high pressure by implementing modified Becke-Johnson (mBJ) scheme. With the increase in pressure the band-gap reduces and a change from semiconductor to metallic state is seen. Moreover, we have investigated the thermoelectric properties by using various thermoelectric coefficients. The thermoelectric response ensures 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 spintronic applications.