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

Abstract

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.