First-principles prediction of half metallic-ferromagnetism in La 0.25 Sr 0.75 Sn 0.4 In 0.25 Ru 0.35 O 3 and enhanced experimental electrical and magnetic behaviours.

A successful mechanochemical synthesis of a new nanoscale semi-conductive perovskite, La 0.25 Sr 0.75 Sn 0.4 In 0.25 Ru 0.35 O 3 (LSSIRuO) was achieved through co-doping of SrSnO 3 . XRD and IR analyses confirmed that the sample crystallized in a pure perovskite GdFeO 3 type structure ( Pnma space group). Diffuse reflectance measurements revealed a direct band gap of 1.3 eV, which was significantly narrowed compared to that of SrSnO 3 (4.1 eV). The investigation of DFT calculations into the sextenary systems La 0.25 Sr 0.75 [Sn 0.4 Ru 0.35 ]In 0.25 O 3 and La 0.25 Sr 0.75 [Sn 0.5 Ru 0.25 ]In 0.25 O 3 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 -1 at 513 K with an activation energy of E a = 0.19 eV. Furthermore, the compound exhibited ferromagnetic ordering at temperatures lower than 155 K, contrasting the diamagnetic behavior of SrSnO 3 . 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.