Analyzing core level photoelectrons by diffraction and circular dichroism via means of first-principle scattering calculations

Abstract

Photoelectron diffraction (PED) of core-level photoemission is an influential spectroscopic technique that provides valuable insights into the electronic and geometrical structure of materials at the atomic scale. In fact, it is not only a powerful method but also an unexpected effect. The choice of an appropriate theoretical formalism to interpret the experiments is therefore a necessity. Building on our previous successful work on the implementation of PED under the SPRKKR package, this study presents new and detailed experimental-theoretical comparisons of other core levels, providing deeper insights into material properties. We have calculated the circular dichroism in angular distributions (CDAD) for 3p, 3d and 4p of W(110) for application-specific purposes. The discriminant diffractogram between split core-levels is discussed. Above 50% difference in the spin-orbit doublets of 3d and 4p is reported. Hard X-rays (6000 eV) with right and left circularly polarized radiation (RCP and LCP, respectively) are used to generate photoelectrons. Through a comprehensive comparison of measured and calculated results, this study advances our understanding of PED simulations and their implications for materials characterization and discovery