Resonant Raman x-ray scattering at the S 2p edge of iron pyrite

Abstract

The x-ray absorption and resonant inelastic x-ray spectra of iron pyrite (FeS2) have been measured at the S 2p edge and compared with published electronic structure calculations. A minimum in the x-ray absorption intensity interpreted as indicating a gap in the unoccupied density of states is found from about 4 to 6 eV above the bottom of the conduction band, in agreement with some recent calculations. Resonant Raman scattering conditions were set up at the onset of S 2p(3/2) absorption and a constant energy loss peak at 1.9 eV was observed. This is assigned to transitions from occupied t(g) to unoccupied e(g) states, both of which are predominantly of Fe 3d character but hybridized with the S valence states. This demonstrates that Fe dd excitations can be probed via S 2p resonant spectroscopy, as has been done recently at the O 1s edge for oxide materials.