The modern version of the KKR (Korringa–Kohn–Rostoker) method represents the
electronic structure of a system directly and efficiently in terms of its single-particle Green's …

Dramatic advances in the understanding of x-ray absorption fine structure (XAFS) have been
made over the past few decades, which have led ultimately to a highly quantitative theory …

The metal 2p x-ray-absorption spectra (or L 2, 3 edges) of 3d transition-metal compounds
are calculated, using atomic multiplet theory with inclusion of the cubic crystal field. A …

The general theoretical framework underlying the GNXAS multiple-scattering (MS) data-
analysis method for x-ray absorption spectroscopy (XAS) is presented. The main …

The practical and theoretical aspects of the GNXAS method for multiple-scattering extended
x-ray-absorption fine-structure (EXAFS) data analysis are treated in a comprehensive …

Theoretical simulations and interpretations of x-ray-absorption near-edge data at the Ti and
OK edges in titanium oxides, rutile, and anatase, have been performed in the framework of …

Abstract α-Fe 2 O 3, Fe 3 O 4, and FeO compounds are characterized by means of x-ray-
absorption near-edge-structure spectroscopy at the oxygen K edge. Using increasing cluster …

In this paper a new software procedure is presented, named MXAN, able to fit the XANES
part (from the edge to about 200 eV) of experimental X-ray absorption data. The method is …

A method for the simulation of electron scattering and diffraction in solids and molecules
within the cluster approach is presented with explicit applications to photoelectron …

Extended x-ray absorption fine structure (EXAFS) spectroscopy exploits the quantum
interference resulting from the scattering of a photoelectron, generated by the excitation of a …