Study on the core level excitation spectra of La and Mn ions in LaMnO3

Abstract

Abstract Manganese-based perovskite is popular for research on ferromagnetic materials, and its spectroscopic studies are essential for understanding its electronic structure, dielectric, electrical, and magnetic properties. In this paper, the M-edge spectra of La ions and the M-edge, L-edge, and K-edge spectra of Mn ions in LaMnO3 were calculated by considering both the Free-Ion multiplet calculation and the crystal field effects. We analyze spectral shapes, identify peak origins, and estimate the oxidation states of La and Mn ions in LaMnO3 theoretically. It is concluded that La ions in LaMnO3 predominantly exist in the trivalent state, while Mn ions exist primarily in the trivalent state with a minor presence of tetravalent ions. Furthermore, the calculated spectra are in better conformity with the experimental spectra when the proportion of Mn3+ is 90% and Mn4+ is 10%. This article enhances our comprehension of the oxidation states of La and Mn within the crystal and also provides a valuable guidance tool for spectroscopic investigations of other manganates.