Core level excitation spectra of La and Mn ions in LaMnO3

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 LaMnO 3 are 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 LaMnO 3 theoretically. It is concluded that La ions in LaMnO 3 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 Mn 3+ is 90% and Mn 4+ is 10%. This article enhances our comprehension of the oxidation states of La and Mn within the crystal and also provides a valuable guidance for spectroscopic investigations of other manganates.