Study of ferromagnetism, and thermoelectric behavior of double perovskites K2Z(Cl/Br)6 (Z = Ta, W, Re) for spintronic, and energy application

Abstract

Spintronic is the developing technology which probes the properties of quantum devices with spin of electrons which reduce the size and enhance its speed. Therefore, here the role of 5d electrons and thermoelectric characteristics of double perovskites (DPs) K2ZCl/Br6 (Z = Ta, W, Re) elaborated comprehensively by density functional theory (DFT). The Heisenberg model spin polarization density (SP) has been applied to evaluate the Curie temperature (Tc) and spin polarization factor. The tolerance factor (tF) and formation energy (ΔH) have been calculated to confirm the stability of structures. Ferromagnetism has been discussed in terms of spin polarization, crystal field energy (ΔCF) and exchange energies (Δ(d), Δ(pd)). The double exchange mechanism, and exchange constants ensure the role of electrons spin in ferromagnetism instead of segregation of transition metal ions. The transferring of magnetic moments of transitions metals to nonmagnetic sites (K, Cl, Br) show the exchange of spin of electrons and integer values of total magnetic moment show 100 % spin polarization. Finally, the transport properties are studied in standings of electrical and thermal conductivities. The large value of Seebeck coefficient and power factor ensure the importance of studied DPs for thermoelectric generators.