First principle study of electronic, magnetic and thermoelectric properties of Co$_2$YPb (Y = Tc, Ti, Zr and Hf) full Heusler: Application to embedded automotive systems

TL;DR

This study uses density functional theory to analyze the electronic, magnetic, elastic, and thermoelectric properties of Co$_2$YPb full Heusler alloys, highlighting their potential for automotive and spintronic applications.

Contribution

It provides a comprehensive theoretical analysis of Co$_2$YPb alloys, revealing their half-metallic ferromagnetism and thermoelectric efficiency using advanced DFT methods.

Findings

Alloys exhibit half-metallic ferromagnetic behavior.

Alloys are mechanically stable and ductile.

High thermoelectric performance with positive Seebeck coefficients.

Abstract

In this study, theoretical investigation on structural, electronic, magnetic, elastic and thermoelectric properties of the full Heusler Co$_2$YPb (Y = Tc, Ti, Zr and Hf) alloys have been performed within density functional theory (DFT). The exchange and correlation potential is addressed using two approximations: the generalized gradient approximation (GGA) and the GGA augmented by the Tran--Blaha-modified Becke-Johnson (mBj-GGA) approximation, which provides a more accurate description of the energy band gap. The electronic and magnetic properties reveal that the full-Heusler alloys Co$_2$YPb (with Y = Tc, Ti, Zr, and Hf) display half-metallic ferromagnetic behavior. Furthermore, the elastic properties suggest that Co$_2$YPb are mechanically stable, with ductile characteristics. Full Heusler alloys P-type exhibit positive Seebeck coefficients and high ZT values, indicating good thermoelectric performance in terms of electrical and thermal conductivity. This leads us to the conclusions that these compounds are very interesting in improving the performance of embedded automotive systems and can also be used in spintronic devices.