Cobalt based new quaternary Heusler alloys for Spintronic and thermoelectric applications: an Ab-initio study

ABSTRACT

In this paper, we employed Density Functional Theory (DFT) to study structural and mechanical stability, electric, magnetic and electronic properties of cubic Co-based new quaternary half-Heusler alloys CoZrCrZ (Z = Al, Ga, In) using WIEN2k. Volume optimisation suggests that these alloys are stable in the Y1 structure and show ferromagnetic behavioTAur. Generalised Gradient approximation calculations confirm the half-metallic nature of the reported alloys, which show metallic nature, and semiconducting band gaps exist in spin-up and spin-down channels, respectively. From the calculated cubic elastic constants, the reported Heusler alloys shows ductile nature. The calculated spin-magnetic moments of CoZrCrZ (Z = Al, Ga, In) are consistent with the Slater-Pauling rule. The very fine narrow band gap in the spin-down channel enhances the thermoelectric properties. The reported ferromagnetic half-metals with good thermoelectric parameters suggests that these alloys have possible applications in spin-based electronics and green energy technology.

KEYWORDS:

• Density functional theory
• spin polarised
• ductile
• half-metal
• thermoelectric property

Acknowledgments

The authors gratefully acknowledge the support of SSN institution for providing financial assistance to carry out this work.

Disclosure statement

No potential conflict of interest was reported by the author(s).