A simple first-principles
approach is used to estimate the core
level shifts observed in X-ray photoelectron spectroscopy for the
4f electrons of Hf, Ta, W, and Re; these elements were selected because
their 4f levels are relatively close to the Fermi energy. The approach
is first tested by modeling the surface core level shifts of low-index
surfaces of the four elemental metals, followed by its application
to the well-studied material TaSe
2
in the commensurate
charge density wave (CDW) phase, where agreement with experimental
data is found to be good, showing that this approach can yield insights
into modifications of the CDW. Finally, unterminated surface core
level shifts in the hypothetical MXene Ta
3
C
2
are modeled, and the potential of XPS for the investigation of the
surface termination of MXenes is demonstrated.