First-principles investigation of the structural, electronic, and magnetic properties of the Sr₃Sn_1−xZ_xO(Z=Cr,Mn) compounds

Antiperovskites are a diverse class of inorganic alloys with a perovskite framework however with cations changed through anions and vice versa and their physical properties can vary significantly. Their diversity makes these oxide materials physically rich and technologically relevant. This work focuses on introducing magnetism into non-magnetic Sr₃SnO (SSO) antiperovskite material. We investigated substitutional doping of Sn with the 3d transition metals (Cr & Mn). Density functional theory (DFT) is employed to predict the structural stability, electronic and magnetic properties of the substituted SSO. The outcomes demonstrate that by introducing small concentration of Cr & Mn to SSO, turns it into metallic and brings the magnetic activity through producing unpaired electrons whose net magnetic moment may couple over the exterior magnetic fields. On the other hand, the calculated negative values of the formation energy and vibrational stability suggest that these studied compounds can be synthesized experimentally. Moreover, Mn-substituted SSO with x = 0.25 gives high spin-polarization of 82.6% which suggests that this compound can be the potential candidate for spintronic applications.