Electronic Structure of LnFeO₃ (Ln = Rare Earth) Compounds: XANES Analysis

Abstract
Oxygen K-edge x-ray absorption spectra of LnFeO₃ (Lm=Sm, Eu, Nd) have been measured and theoretical calculations of O K-XANES and partial O p-, Fe s- and Fe d density of states on the basis of full multiple scattering formalism in the real space have been made. Unoccupied O p-states are found to be hybridized with both Fe 3d and RE if states in the conduction band of LnFeO₃ and there are some indications that unoccupied oxygen p-states interact with Fe 3rf not in simple manner of states admixture but in a specific resonance manner when localized d states push oxygen p states out of the energy interval where these d states are localized. It was found that the observed shift of O K-XANES pre-edge can be explained by the changes in a value of indirect exchange interaction.