Tailored pseudopotentials for magnesium surface core level shift calculations
In x-ray photoelectron spectroscopy (XPS), identifying the origin of peaks in the spectrum can be guided by theory calculations. With density functional theory (DFT), using pseudopotentials, one can obtain the difference in photoelectron energy for electrons originating from atoms of different environments, for example surface and bulk atoms, and thus model the surface core level shift (SCLS) ener
