Modulated Optoelectronic and Magnetic Properties of Mn-Doped SrTiO₃: A Density Functional Theory Insight

Herein, the substitution of Mn in SrTiO₃ is presented as an effective approach to develop functional ferromagnets with spin-polarized semiconductive band dispersions. The task is performed with the full-potential linearized augmented planewave (FP-LAPW) approach based on density functional theory (DFT) as coded in WIEN2k. Exchange and correlation effects are taken into account using generalized gradient approximation (GGA). The strong hybridization between O-2p and Mn-3d is accountable for the origin of the semiconductive ferromagnetic ground state in Sr_1−xMn_xTiO₃ (x = 12.5%, 25%, 50%, and 75%). Increase in Mn content in SrTiO₃ crystal causes a significant increase in total magnetic moment values. The optical behavior is investigated by computing refractive index, optical conductivity, dielectric constant, absorption coefficient, and reflectivity within 0–10 eV energy range. Mn-doped SrTiO₃ shows maximum absorption in the ultraviolet region. The computed physical characteristics suggest a potential usage of Sr_1−xMn_xTiO₃ in optoelectronic and magnetic devices.