Abstract
First-principles electronic band structure calculations are performed for a cation-deficient NiAs-type ferrimagnet Fe 7 S 8 (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 3 s 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 Fe 7 S 8 and the results are compared with recent observations.
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