Study of the Electronic Structure in Oxides Using Absorption and Resonant X-Ray Scattering

TL;DR

This paper discusses resonant X-ray scattering (RXS), a technique combining diffraction and absorption spectroscopy, to study charge, orbital, and spin orderings in oxides, with a detailed methodology applied to magnetite.

Contribution

It introduces a comprehensive methodology for analyzing charge and other orderings in oxides using RXS, accounting for structural uncertainties and atomic displacements.

Findings

Quantitative estimation of charge disproportion in magnetite.

Sensitivity analysis of spin, toroidal, and orbital orderings in transition metal oxides.

Application of the methodology to low-temperature magnetite phase.

Abstract

Resonant X-ray scattering (RXS) is a spectroscopy where both the power of site selective diffraction and the power of local absorption spectroscopy regarding atomic species are combined. By virtue of the dependence on the core level state energy and the three dimensional electronic structure of the intermediate state, this technique is specially suited to study charge, orbital or spin orderings and associated crystal distortions. In the case of charge ordering, we exploit the fact that atoms with closely related site symmetries but with small charge differences exhibit resonances at slightly different energies. The sensitivity of this effect allows for quantitative estimations of the charge disproportion. Opposite to fluorescence or absorption measurements, the power of diffraction relies on the capability of detecting differences that are smaller than the inverse lifetime of the core hole level. To account for the uncertainty of the crystallographic structure and the fact that the charge ordering must be disentangled from the associated atomic displacements, a complete methodology is proposed and applied to the low temperature phase of magnetite. Relative sensitivity on spin, toroidal and orbital ordering is also shown and compared in different transition metal oxide compounds, like V2O3 and GaFeO3.