Electronic band structure and photoemission spectra of Fe7S8

M. Shirai, N. Suzuki, K. Motizuki

Research output: Contribution to journalArticlepeer-review

20 Citations (Scopus)


First-principles electronic band structure calculations are performed for a cation-deficient NiAs-type ferrimagnet Fe7S8 (pyrrhotite) by using the linearized augmented-plane-wave (LAPW) method based on the local density approximation for the exchange-correlation potential. The magnetic moment, the magnetic hyperfine field, the isomer shift, and the Fe 3s core-level spin-splitting are evaluated for each iron-site. Valence-band ultraviolet photoemission and inverse photoemission spectra are calculated for the ferrimagnetic state of Fe7S8 and the results are compared with recent observations.

Original languageEnglish
Pages (from-to)95-98
Number of pages4
JournalJournal of Electron Spectroscopy and Related Phenomena
Publication statusPublished - 1996 May
Externally publishedYes

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Radiation
  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Spectroscopy
  • Physical and Theoretical Chemistry


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