First-principles estimation of core level shifts for Hf, Ta, W and Re

Daniel Wolverson, Benjamin Smith, Enrico Da Como, Charles Sayers, Gary Wan, Luca Pasquali, Mattia Catalan

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1 Citation (SciVal)


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 2in 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 3C 2are modeled, and the potential of XPS for the investigation of the surface termination of MXenes is demonstrated.

Original languageEnglish
Pages (from-to)9135-9142
Number of pages8
JournalJournal of Chemical Physics
Issue number21
Early online date24 May 2022
Publication statusPublished - 2 Jun 2022


  • PdSe2
  • XPS
  • DFT
  • core level shifts
  • Photoelectron Spectroscopy

ASJC Scopus subject areas

  • Condensed Matter Physics


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