QUEELS-XPS: Software to calculate the energy loss processes in XPS and AES including the effects of the core hole.

XPS spectra consist of the primary photo-excited core electrons, including processes such as lifetime broadening, spin-orbit coupling, and multiplet splitting. On top of this, there is a background of energy-loss structures caused by excitations due to the sudden creation of the static core hole and due to electron transport out of the surface (including bulk and surface effects). The corresponding energy-loss processes are usually denoted ‘‘intrinsic’’ and ‘‘extrinsic’’ excitations. The QUEELS-XPS software calculates these effects quantitatively by a dielectric response description. It also applies to AES. The only input in the software is the dielectric function expressed by the energy loss function (ELF). The ELF for various materials is available at: Pauly, Nicolas, Yubero, Francisco, & Tougaard, Sven. (2022). ELF dielectric functions for various materials. (1.0) [Data set]. Zenodo. https://doi.org/10.5281/zenodo.6024064 The QUEELS-XPS software was first presented in the paper Software package to calculate the effects of the core hole and surface excitations on XPS and AES S. Tougaard and F. Yubero, Surface Interface Analysis 44, 1114-1118 (2012) Note: The QUEELS-XPS software will be available here soon and can presently be downloaded at http://quases.com/products/queels-xps/ The QUEELS-XPS software is an extension of the QUEELS software which applies to EELS, REELS, AES, and XPS. QUEELS is presented in the paper "QUEELS: Software to calculate the energy loss processes in TEELS, REELS, XPS and AES including effects of the core hole"; by S. Tougaard, N. Pauly, F. Yubero, Surf. Interf Anal (2022) http://doi.org/10.1002/sia.7095. The QUEELS software can be downloaded here: Tougaard, Sven, & Yubero, Francisco. (2022). QUEELS software for calculation of energy loss processes in TEELS, REELS, XPS, and AES including effects of the core hole (2.3). Zenodo. https://doi.org/10.5281/zenodo.6022426 Recent applications of QUEELS-XPS: XPS primary excitation spectra of Zn 2p, Fe 2p, and Ce 3d from ZnO, α-Fe2O3, and CeO2 N. Pauly, F. Yubero, J.P. Espinós, S. Tougaard. Surface and Interface Analysis 51, 353-360 (2019) https://doi.org/10.1002/sia.6587 Quantitative analysis of Yb 4d photoelectron spectrum of metallic Yb N. Pauly, F. Yubero, S. Tougaard, Surface and Interface Analysis 50, 1168-1173 (2018); https://doi.org/10.1002/sia.6402 Quantitative analysis of satellite structures in XPS spectra of gold and silver N. Pauly, F. Yubero, S. Tougaard, Applied Surface Science 383, 317–323 (2016); http://dx.doi.org/10.1016/j.apsusc.2016.03.185 Quantitative analysis of Ni 2p photoemission in NiO and Ni diluted in a SiO2 matrix N. Pauly, F. Yubero, F.J. García-García, S. Tougaard, Surf. Sci. 644, 46-52 (2016) http://dx.doi.org/10.1016/j.susc.2015.09.012 LMM Auger primary excitation spectra of copper N. Pauly, S. Tougaard, F. Yubero, Surface Science 630, 294–299 (2014) http://dx.doi.org/10.1016/j.susc.2014.08.029 Modeling of X-ray photoelectron spectra: surface and core hole effects N. Pauly, F. Yubero, S. Tougaard, Surface and Interface Analysis 46, 920-923 (2014) ; http://dx.doi.org/10.1002/sia.5372 Determination of the Cu 2p primary excitation spectra for Cu, Cu2O and CuO N. Pauly, S. Tougaard, F. Yubero, Surface Science 620, 17-22 (2014); http://dx.doi.org/10.1016/j.susc.2013.10.009 Dielectric description of the angular dependence of the loss structure in core level photoemission F. Yubero and S. Tougaard, J. Electron Spectroscopy and Related Phenomena 185 (2012) 552-55