Ab-initio study on the CoZrVIn equiatomic quaternary alloy for spintronic and thermoelectric applications

Abstract

We computed the electronic structure, structural, mechanical, magnetic, and thermoelectric transport properties of the CoZrVIn equiatomic quaternary Heusler alloy (EQHA) for spintronics and thermoelectrics using ab-initio calculations. This alloy is structurally stable at Type – I structure in the FM phase. The calculated formation energy is negative, indicating that this alloy satisfies the exothermic condition. Moreover, we investigated the mechanical stability of an alloy by calculating its elastic constants and derived mechanical properties. The electronic structure of the current alloy displays nearly spin-gapless behaviour. We have examined magnetic properties such as spin magnetic moment, spin polarisation, and Curie temperature. The transport properties indicate that this alloy is n-type, and due to its high figure of merit, it may also exhibit a relatively high thermoelectric efficiency. Due to its spin-gapless electronic structure, 100% spin polarization, high Curie temperature, and efficient thermoelectric properties, CoZrVIn EQHA is suitable for spin devices and energy conversion applications.