Theoretical ab initio Evolution of Satellite Intensity near Threshold for Cu K-shell transitions

Abstract

In this work, we have investigated the evolution of satellite intensity near the ionization threshold for Cu K-shell transitions through theoretical methods. Employing standard state-of-the-art ab initio methods, we have calculated all Cu K-shell transitions and simulated the full K$\alpha_1$ and K$\alpha_2$ spectrum where all transition parameters, as well as shake probabilities were determined theoretically. Through these calculations we show that standard state-of-the-art ab initio methods achieve good agreement with experiment and enable us to simulate the intensity evolution near ionization thresholds within a good margin of error. Below-threshold satellite intensity was found to originate from resonant 1s$\rightarrow$3d and 1s$\rightarrow$4p excitations in Cu(I) and Cu(II) oxide phases respectively, which were included in our simulations.