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

Abstract

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.

19 pages, 9 figures inline with text

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• Emergent electronic structure of CaFe2As2
• Whether it is possible to stabilize the 1144-phase pnictides with tri-valence cations?
• The electronic structure of Co-substituted $\text{Fe}\text{Se}$ superconductor probed by soft X-ray spectroscopy and density functional theory
• Anomalous heat capacity and X-ray photoelectron spectroscopy of Superconducting FeSe1/2Te1/2
• Ultrafast quasiparticle dynamics in superconducting iron pnictide CaFe1.89Co0.11As2
• Gap-dependent quasiparticle dynamics and coherent acoustic phonons in parent iron pnictide CaFe2As2 across the spin density wave phase transition
• Electronic Structure of $\text{Fe}{\text{Se}}_{1-x}{\text{Te}}_x$ Studied by X-ray Spectroscopy and Density Functional Theory