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 NH<sub>4</sub>AF<sub>3</sub> (A = Fe and Co) compounds have been performed utilizing 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, mechanical properties portray that NH<sub>4</sub>FeF<sub>3</sub> is more stretchable and rigid in nature than NH<sub>4</sub>CoF<sub>3</sub>. 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 a high-temperature electronic application. The electronic calculations show that NH<sub>4</sub>FeF<sub>3</sub> and NH<sub>4</sub>CoF<sub>3</sub> are half-metallic and ferromagnetic compounds with a combination of ionic and covalent bonds between the content atoms. The thermoelectric parameters predict that electrons are the main charge carriers for the present compound with p-type character. Our study suggests those plausible applications of the compounds are very versatile and include heat sensors, spintronic devices, optoelectronic sensors and magnetic tunnel junction devices.