Electronic structure of Fe, α-Fe2O3 and Fe(NO3)3 × 9 H2O determined using RXES

- RXES method was used to probe electronic states of Fe, α-Fe2O3 and Fe(NO3)3 × 9 H2O.
- Computed DOS functions and spectra had reasonable agreement with experiment.
- Simple methodology of analysing RXES data is proposed.

Resonant X-ray emission spectroscopy (RXES) technique was applied to probe electronic states of three Fe compounds: Fe, α-Fe2O3 (hematite) and Fe(NO3)3 × 9 H2O (ferric nitrate) around Fe K-absorption edge with simultaneous detection of Kβ and valence-to-core transitions. We show that deep insights on the valence and conduction band position, such as main orbital contribution to band-gap formation and ligand orbital contributions, can be retrieved from RXES data. Moreover applicability of Kβ and valence-to-core RXES measurements to extract band gap energies is demonstrated. Obtained results were supplemented with ab initio calculations allowing precise determination of orbital contributions to the measured spectral features. Good agreement with experimental results has shown that proposed approach is promising tool in further applications.

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