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

Authors :: Kurmaev, E. Z.
McLeod, J. A.
Buling, A.
Skorikov, N. A.
Moewes, A.
Neumann, M.
Korotin, M. A.
Izyumov, Yu. A.
Ni, N.
Canfield, P. C.
Source :: Phys. Rev. B 80, 054508 (2009)
Publication Year :: 2009
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.<br />Comment: 19 pages, 9 figures inline with text

Full Text Access

Tools