Computational delving into conceivable thermoelectric and spintronic applications of NH4AF3 (A = Fe and Co) ferromagnets

Abstract

In this investigation, the structural, mechanical, electronic, magnetic, and thermoelectric properties of fluoroperovskite NH4AF3 (A = Fe and Co) compounds were determined utilizing the WIEN2k code. The structural properties such as tolerance factor, enthalpy, and elastic stability criterion predict that the studied compounds are mechanically and thermodynamically stable. Furthermore, the mechanical properties show that NH4FeF3 is more stretchable and rigid in nature than NH4CoF3. Interestingly, both compounds exhibit the anisotropic, intermediate type of bonding effect, higher plastic deformation limit, and brittle nature. The high melting temperature of the present compounds indicates the possible usage of these compounds in high-temperature electronic applications. The electronic calculations show that NH4FeF3 and NH4CoF3 are half-metallic and ferromagnetic compounds with a combination of ionic and covalent bonds between the different atoms. The thermoelectric parameters predict that electrons are the main charge carriers for the present compound with p-type character. Our study suggests that these plausible applications of the compounds are very versatile and include heat sensors, spintronic devices, optoelectronic sensors, and magnetic tunnel junction devices.