• Accepted Paper

Theoretical ab initio evolution of satellite intensity near threshold for Cu K-shell transitions

Daniel Pinheiro, Gonçalo Baptista, César Godinho, André Fernandes, Jorge Machado, Pedro Amaro, Nancy Paul, Martino Trassinelli, Miguel Avillez, Paul Indelicato, José Paulo Santos, and Mauro Guerra

Phys. Rev. A - Accepted 2 November, 2026

DOI: https://doi.org/10.1103/hcjm-yfyz

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 Kα1 and Kα2 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→3d and 1s→4p excitations in Cu(I) and Cu(II) oxide phases respectively, which were included in our simulations.

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