Electronic structure of CaFe2As2: Contribution of itinerant Fe 3d-states to the Fermi Level

Details Electronic structure of CaFe2As2: Contribution of itinerant Fe 3d-states to the Fermi Level Electronic structure of CaFe2As2: Contribution of itinerant Fe 3d-states to the Fermi Level

2009-02-06

arxiv.org/abs/0902.1141v1

Phys. Rev. B 80, 054508 (2009)

Physics

Condensed Matter

Superconductivity

19 pages, 9 figures inline with text

Scientific paper

10.1103/PhysRevB.80.054508

We present density functional theory (DFT) calculations and a full set of X-ray spectra (resonant inelastic X-ray scattering and X-ray photoelectron spectra) measurements of single crystal CaFe2As2. The experimental valence band spectra are consistent with our DFT calculations. Both theory and experiment show that the Fe 3d-states dominate the Fermi level and hybridize with Ca 3d-states. The simple shape of Xray photoelectron (XPS) Fe 2p-core level spectrum (without any satellite structure typical for correlated systems) suggests itinerant character of the Fe 3d-electrons. Based on the similarity of the calculated and experimental Fe 3d-states distribution in LaOFeAs and CaFe2As2 we conclude that superconductivity in the FeAs-systems can be described within a minimal model, taking into account only Fe 3d-bands close to the Fermi level.

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