X-ray absorption and dichroic spectra of low-dimensional systems: description and interpretation (XaDiS)

Modifying properties of existing systems by doping is an efficient way to design new materials. One of the most powerful methods to study local electronic and magnetic structure of dopants is the element-specific x-ray absorption and dichroism spectroscopy (XAS,XMCD,XMLD). To interpret the experiments one needs a flexible, accurate and feasible computational method. One of the obstacles is to describe the influence of the core hole, valence band correlations, and hybridization simultaneously. We will implement an ab-initio scheme based on the linear response formalism within the time-dependent density functional theory (TDDFT), applied on top of the many-body LDA+DMFT method. The scheme will be applied to interpret spectra of low-dimensional systems with strong spin-orbit coupling effects such as Mn-doped GeTe, intercalated 2D dichalcogenides, metallic multilayers and Fe chalcogenides to explore the local aspects of their magnetism and facilitate understanding of physical mechanisms behind their intriguing macroscopic properties.