Effect of high pressure on the structural, and thermoelectric properties of Fe2TiSn Heusler alloy

The electronic structure and transport properties of Fe2TiSn Heusler alloy are investigated by means of ab-initio calculations. Fe2TiSn alloy crystallize in Fm-3m structure with the lattice constant of 6.02 A. The spin-polarized electronic band structure for both spin states divulges that Fe2TiSn is an indirect band gap semiconductor with a band gap of 0.6 eV. Influence of pressure shows extensive effect on the electronic structure, though no magnetic transition was observed. Increasing the pressure significantly reduces the band gap of the material, beyond 30 GPa Fe2TiSn becomes metallic in nature. The effect of varying chemical potential on the Seebeck coefficient and power factor were also observed. Fe2TiSn Heusler alloy presents decent Seebeck coefficient and power factor, with both n-type as well as p-type are ideal for achieving high thermoelectric performance.The electronic structure and transport properties of Fe2TiSn Heusler alloy are investigated by means of ab-initio calculations. Fe2TiSn alloy crystallize in Fm-3m structure with the lattice constant of 6.02 A. The spin-polarized electronic band structure for both spin states divulges that Fe2TiSn is an indirect band gap semiconductor with a band gap of 0.6 eV. Influence of pressure shows extensive effect on the electronic structure, though no magnetic transition was observed. Increasing the pressure significantly reduces the band gap of the material, beyond 30 GPa Fe2TiSn becomes metallic in nature. The effect of varying chemical potential on the Seebeck coefficient and power factor were also observed. Fe2TiSn Heusler alloy presents decent Seebeck coefficient and power factor, with both n-type as well as p-type are ideal for achieving high thermoelectric performance.