The near edge structure (XANES) in K-edge X-ray absorption spectroscopy (XAS)
is a widely used tool for studying electronic and local structure in materials.
The precise interpretation of these spectra with the help of calculations is
hence of prime importance, especially for the study of correlated materials
which have a complicated electronic structure per se. The single particle
approach, for example, has generally limited itself to the dominant dipolar
cross-section. It has long been known however that effects beyond this approach
should be taken into account, both due to the inadequacy of such calculations
when compared to experiment and the presence of shake-up many-body satellites
in core-level photoemission spectra of correlated materials. This effect should
manifest itself in XANES spectra and the question is firstly how to account for
it theoretically and secondly how to verify it experimentally. By using
state-of-the-art first principles electronic structure calculations and 1s
photoemission measurements we demonstrate that shake-up many-body effects are
present in K-edge XAS dipolar spectra of NiO, CoO and CuO at all energy scales.
We show that shake-up effects can be included in K-edge XAS spectra in a simple
way by convoluting the single-particle first-principles calculations including
core-hole effects with the 1s photoemission spectra. We thus describe all
features appearing in the XAS dipolar cross-section of NiO and CoO and obtain a
dramatic improvement with respect to the single-particle calculation in CuO.
These materials being prototype correlated magnetic oxides, our work points to
the presence of shake-up effects in K-edge XANES of most correlated transition
metal compounds and shows how to account for them, paving the way to a precise
understanding of their electronic structure.Comment: 6 pages, 4 picture
