Investigation of half metallic properties of Tl2Mo(Cl/Br)6 double perovskites for spintronic devices

Abstract

The manipulation of electronic device characteristics through electron spin represents a burgeoning frontier in technological advancement. Investigation of magnetic and transport attributes of the Tl₂Mo(Cl/Br)₆ double perovskite was performed using Wien2k and BoltzTraP code. When the energy states between ferromagnetic and antiferromagnetic conditions are compared, it is evident that the ferromagnetic state exhibits lower energy levels. Overcoming stability challenges within the ferromagnetic state is achieved through the manipulation of negative ΔH_f within the cubic state. The analysis of the half metallicity character involves an analysis of band structure (BS) and DOS, elucidating its mechanism through PDOS using double exchange model p–d hybridization. The verification of 100% spin polarization is confirmed through factors such as spin polarization and the integer value of the total magnetic moment. Furthermore, the thermoelectric response, as indicated by the ratios of thermal-electrical conductivity and ZT, underscores the promising applications of these compounds in thermoelectric device applications.