First-principles prediction of half metallic-ferromagnetism in LaSrSnInRuO and enhanced experimental electrical and magnetic behaviours.

A successful mechanochemical synthesis of a new nanoscale semi-conductive perovskite, LaSrSnInRuO (LSSIRuO) was achieved through co-doping of SrSnO. XRD and IR analyses confirmed that the sample crystallized in a pure perovskite GdFeO type structure ( space group). Diffuse reflectance measurements revealed a direct band gap of 1.3 eV, which was significantly narrowed compared to that of SrSnO (4.1 eV). The investigation of DFT calculations into the sextenary systems LaSr[SnRu]InO and LaSr[SnRu]InO has revealed semiconductor behavior, very close to a semiconductor-semi metal transition. Importantly, Arrhenius-type charge transport was confirmed through a temperature-dependent conductivity study of the sample, showing good electrical conductivity of 3.6 S m at 513 K with an activation energy of = 0.19 eV. Furthermore, the compound exhibited ferromagnetic ordering at temperatures lower than 155 K, contrasting the diamagnetic behavior of SrSnO. The narrower band gap value (1.3 eV) and improved electrical properties of LSSIRuO, in addition to its ferromagnetic characteristics, distinguish it as a promising candidate for applications in optoelectronics, as well as in memory and spintronic devices.