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

Shabeer Ali PC; Manoj Raama Varma; KN Narayanan Unni

doi:10.61343/jcm.v3i02.98

Authors

Shabeer Ali PC Centre for Sustainable Energy Technologies, CSIR-National Institute for Interdisciplinary Science and Technology (CSIR-NIIST), Industrial Estate, P.O. Thiruvananthapuram, 695019, India
Manoj Raama Varma Materials Science and Technology Division, CSIR- National Institute for Interdisciplinary Science and Technology (CSIR-NIIST), Industrial Estate, P.O., Thiruvananthapuram, 695019, India
KN Narayanan Unni Centre for Sustainable Energy Technologies, CSIR-National Institute for Interdisciplinary Science and Technology (CSIR-NIIST), Industrial Estate, P.O. Thiruvananthapuram, 695019, India

DOI:

https://doi.org/10.61343/jcm.v3i02.98

Keywords:

Density Functional Theory, FP-LAPW, GGA-PBE, WIEN2k code, BoltzTraP code

Abstract

The structural, electronic, and thermoelectric properties of the series of full heusler alloys Fe₂NiTi and its Fe_2+xNi_1-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 Fe_2+xNi_1-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).

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