Quaternary Heusler alloy CoZrMnAs competent candidate for spintronics and thermoelectric technologies

We examined the quaternary Heusler alloy CoZrMnAs using Wein2k simulation code based on density functional theory. The structural results prove that the CoZrMnAs alloy is stable in the Y-1-type structure with a relaxed lattice constant of 0.62390 nm, which is ferromagnetic in nature. The electronic properties indicate that CoZrMnAs exhibits a half-metallic nature with energy of 0.56 eV and the states at the Fermi level are 100% spin polarized. The magnetic moment of CoZrMnAs was found to be 1.0 mu(B) per formula unit (fu) and is in accordance to Slater-Pauling rule M-t = Z(t) - 24. The existence of gap is elaborated with viable d-d hybridization among the transition metals Co, Zr, and Mn. Thermodynamic parameters like specific heat capacity, Debye temperature, and thermal expansion coefficient had been analyzed with the aid of Gibbs2 code. Furthermore, the thermoelectric parameters have been elucidated by the BoltzTraP2 code. The utmost values of total Seebeck and power factor are 64.11 mu V/K and 36.75 (mu W K-2 cm(-1)) at 900 K. These parameters assure the applications of alloy in waste heat recovery.

Automated summary

This study investigated the quaternary Heusler alloy CoZrMnAs using the Wein2k simulation code based on density functional theory. The results showed that CoZrMnAs has a stable structure and ferromagnetic nature, and exhibits half-metallic properties, making it suitable for waste heat recovery.