Study on Structural and Thermoelectric Properties of Fe2+xNi1-xTi (x=0, 0.25, 0.5) based Intermetallics: A First-Principles DFT Study

The structural, electronic, and thermoelectric properties of the series of full heusler alloys Fe2NiTi and its Fe2+xNi1-xTi (x=0, 0.25, 0.5) have been investigated theoretically. Here, we primarily concentrate on the thermoelectric characteristics and magnetic properties of this new class of Heusler compounds, known as all-3d Heusler alloys. A2BTi type alloys of Fe2NiTi and its Fe (Iron) excess in Ni (Nickel) sites like Fe2+xNi1-xTi (x=0,0.25,0.5) were studied using Density Functional Theory (DFT) and predicted the electronic structure and thermoelectric properties. The WIEN2k code's implementation of the full potential linearized augmented plane wave (FP-LAPW) method is a framework for the first principle computations. The electronic structure shows the material is metallic. The Seebeck coefficient (S) is found to increase, and the thermoelectric power factor is found to decrease with Fe addition on the Ni sites due to the increase in thermal (κ) and decrease in electrical conductivities (σ).