Advanced properties of CoZrFeP Heusler compound: A spin-gapless semiconductor for thermoelectric and spintronic applications

Employing first-principles density functional theory (DFT), we investigate the mechanical, thermoelectric, optical, and structural properties of the quaternary Heusler compound CoZrFeP. The magnetic investigation of CoZrFeP identifies it as a spin-gapless semiconductor (SGSC), exhibiting a total magnetic moment of 2.0[Formula: see text] [Formula: see text]B per formula unit. The spin-polarized projected density of states (PDOS) further confirms its SGSC characteristics, making it suitable for spintronic applications. The elevated Curie temperature of 1482.46[Formula: see text]K demonstrates its thermal stability. The thermoelectric performance, evaluated through the Seebeck coefficient and associated transport coefficients, highlights the compound’s suitability for high-temperature thermoelectric applications. Overall, CoZrFeP is a promising material for advanced spintronic devices and high-temperature thermoelectric applications.