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 Å. 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. [ABSTRACT FROM AUTHOR]