Abstract
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 language | English |
|---|---|
| Pages (from-to) | 95-98 |
| Number of pages | 4 |
| Journal | Journal of Electron Spectroscopy and Related Phenomena |
| Volume | 78 |
| Publication status | Published - 1996 May |
| Externally published | Yes |
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Radiation
- Atomic and Molecular Physics, and Optics
- Condensed Matter Physics
- Spectroscopy
- Physical and Theoretical Chemistry