First-principles study of the electronic, mechanical, and optical properties of AMn1−xFe _<i>x</i> O ₃ (A=La, Sr)

Perovskite manganese oxides, distinguished by their elaborate crystal structure, electrical charge, magnetism, and electron spin and orbital entanglement, hold great promise for revolutionary advances in energy conversion, catalysis, and spintronic technologies. To study the effects of Fe-doping on the physical properties of SrMnO3 (SMFO) and LaMnO3 (LMFO), this paper adopts the first-principles calculation method based on density functional theory (DFT) to systematically study the crystal structure, mechanical properties, electronic structure, and optical properties of the AMn[Formula: see text]FexO 3 (AMFO; A[Formula: see text]La, Sr; [Formula: see text], 0.1, 0.2, 0.3) system. The calculation results show that Fe-doping can effectively regulate the various properties of the material. The lattice constant of SMFO varies non-monotonically with increasing x, while that of LMFO decreases continuously. For [Formula: see text], the property of Poisson’s ratio of SMFO and LMFO changes abruptly, which suggests that a phase transition may exist. As x increases, the static dielectric constant decreases significantly, and negative dielectric phenomena occur. Besides, the absorption coefficient decreases and the peak position stabilizes.