X-ray Dichroisms in Spherical Tensor and Green’s Function Formalism

Abstract

AbstractIn this book chapter, our goal is to provide experimentalists and theoreticians with an accessible approach to the measurement or calculation of X-ray dichroisms in X-ray absorption spectroscopy (XAS). We start by presenting the key ideas of different calculation methods such as density functional theory (DFT) and ligand-field multiplet (LFM) theory and discuss the pros and cons for each approach. The second part of the chapter is dedicated to the expansion of the XAS cross section using spherical tensors for electric dipole and quadrupole transitions. This expansion enables to identify a set of linearly independent spectra that represent the smallest number of measurements (or calculations) to be performed on a sample, in order to extract all spectroscopic information. Examples of the different dichroic effects which can be expected depending on the type of transitions and on the symmetry of the system are then given.