Photoionisation crosssection of the negatively charged cubic silicon vacancy in 4H-SiC from DFT-based ab initio calculation - data sets & utilities

The photo ionization crosssection of the negatively charged silicon vacancy in 4H SiC is part of the article T. Steindl et al. Nat Commun. 16, 4669 (2025). The theoretical analysis provides the calculated crosssection for the ionization via hole emission, which is identified as the dominant mechanism. Here the most relevant raw data of the original DFT calculations underlying the calculation of the electronic part of this crosssection is enabled by an enclosed FORTRAN90 program to compute the crosssection from the raw data is provided as outlined in the SI of article.