Journal
PHYSICAL REVIEW B
Volume 80, Issue 1, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.80.014508
Keywords
barium compounds; density functional theory; electron correlations; Fermi level; Hubbard model; lanthanum compounds; samarium compounds; superconducting materials; X-ray absorption spectra
Funding
- Office of Science of the U. S. Department of Energy (DOE) [DE-AC02-76SF00515, DE-FG02-08ER4650, DE-AC02-05CH11231]
- Stichting voor Fundamenteel Onderzoek der Materie (FOM)
- CONTACyT, Mexico
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Using x-ray absorption (XAS) and resonant inelastic x-ray scattering (RIXS), charge dynamics at and near the Fe L edges is investigated in Fe-pnictide materials and contrasted to that measured in other Fe compounds. It is shown that the XAS and RIXS spectra for 122 and 1111 Fe pnictides are each qualitatively similar to Fe metal. Cluster diagonalization, multiplet, and density-functional calculations show that Coulomb correlations are much smaller than in the cuprates, highlighting the role of Fe metallicity and strong covalency in these materials. The best agreement with experiment is obtained using Hubbard parameters U less than or similar to 2 eV and J approximate to 0.8 eV.
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