A comparative study on the structural, electronic, and magnetic properties of the cubic Sr-based perovskite SrXO₃(X = Mn, Sn, Cr): DFT calculation

In this work, we report detailed calculations on the structural, electronic, and magnetic properties of the SrSnO₃, SrMnO₃, and SrCrO₃ using the full-potential linearized augmented plane-wave (FP-LAPW) method implemented in the WIEN2K code. The three materials share the computing of the structural and the electronic properties; however, the magnetic properties were calculated only for both SrMnO₃ and SrCrO₃ where the SrSnO₃ is a non-magnetic material. Furthermore, our results are in good agreement with the available experimental data showing a little error difference on the structural parameters close to 0.04, 0.03, and 0.04 for the SrMnO₃, SrCrO₃, and the SrSnO₃, respectively.