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 2.0Formula: see text Formula: see textB 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 1482.46Formula: see textK 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.
Belarbi et al. (2026) studied this question.