Electronic structure of 3d transition metal pyrites MS2 (M = Fe, Co or Ni) by analysis of the M 2p core-level photoemission spectra

A. E. Bocquet*, K. Mamiya, T. Mizokawa, A. Fujimori, T. Miyadai, H. Takahashi, M. Môri, S. Suga

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

24 Citations (Scopus)


We have reinterpreted the metal 2p core-level x-ray photoemission spectra of the 3d transition-metal pyrites FeS2, CoS2 and NiS2 using a new version of the single-impurity cluster model which includes the effects of charge transfer to the conduction band. By accounting for the effective screening of the strong core-hole potential involving the unfilled S 3p σ* orbitals on the ligand sites, we can successfully model the highly asymmetric lineshapes and weak satellite structures found for FeS2 and CoS2. Reduced screening in NiS2 leads to the appearance of strong satellite structures and the spectrum is best interpreted using the screening channel to the narrow upper Hubbard band. These results indicate the importance of the empty ligand orbitals when interpreting the physical properties of the pyrite-type chalcogenides.

Original languageEnglish
Pages (from-to)2389-2400
Number of pages12
JournalJournal of Physics Condensed Matter
Issue number14
Publication statusPublished - 1996 Apr 1
Externally publishedYes

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics


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