Investigations on the Electronic Structure of the Strongly Correlated Electron System Cr-Doped PrFeO3

Abstract

Here, we have demonstrated X-ray absorption spectroscopy, synchrotron X-ray diffraction, and Raman scattering studies on Cr-doped PrFeO3ceramics and have proposed a possible correlation between the Goldschmidt structural tolerance factor, structural bandwidth, and egelectron bandwidth. It has been observed that these parameters scale in a similar fashion with Cr content, which infers the governance of these parameters by a common factor. Soft XAS experiments performed at Fe L-edge and O K-edge suggest the enhancement in overlapping between Fe 3d-O 2p orbitals, which results in an increase in the values of the egelectron bandwidth. Furthermore, with the help of strong experimental and theoretical evidence on the same samples, a mechanism in terms of orbital-facilitated charge transfer from Cr3+-O2--Fe3+has been proposed. The importance of this mechanism lies in the fact that the Raman mode generated around 660 cm-1may provide qualitative information about Δ, which is completely a new approach toward the information related to Δ. Thus, with the help of different experimental techniques, a correlation between the Goldschmidt structural tolerance factor, structural bandwidth, and egelectron bandwidth has been established. © 2021 American Chemical Society