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 Sr1_xMnxTiO3 (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 Sr1_xMnxTiO3 in optoelectronic and magnetic devices.