Structural, electronic, magnetic, and thermoelectric properties of full-Heusler alloys A2CoS (A=Cu, Zn) for spintronic application via conceptual DFT study

Abstract

Half metallic ferromagnets play a pivotal role in spintronic applications. Our study focuses on theoretically predicted half metallic ferromagnetic compounds, determined through density functional theory calculations utilizing a first principles approach. The calculations involved the use of Perdew-Burke-Ernzerhof (GGA) and GGA + U exchange correlation energies. Structural analysis revealed the ferromagnetic nature, while electronic properties confirmed the half metallic behavior of these compounds-specifically, Cu2CoS and Zn2CoS. Our findings suggest that within a certain lattice parameter range, both compounds exhibit ferromagnetic behavior. However, beyond this range, Cu2CoS and Zn2CoS do not demonstrate ferromagnetism. Furthermore, our interest lies in examining their thermoelectric behavior using semi-classical Boltzmann transport theory. These results offer valuable insights for leveraging these materials in spintronics applications.