Correlated electrons in Fe-As compounds: a quantum chemical perspective

Abstract

State-of-the-art quantum chemical methods are applied to the study of the multiorbital correlated electronic structure of a Fe-As compound, the recently discovered LiFeAs. Our calculations predict a high-spin, S=2, ground-state configuration for the Fe ions, which shows that the on-site Coulomb interactions are substantial. Also, orbital degeneracy in the (xz,yz) sector and a three-quarter filling of these levels suggest the presence of strong fluctuations and are compatible with a low metallic conductivity in the normal state. The lowest electron-removal states have As 4p character, in analogy to the ligand hole states in p-type cuprate superconductors.

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Cited by in corpus (9)

• Evidence for weak electronic correlations in Fe-pnictides
• Fermi-liquid, non-Fermi-liquid, and Mott phases in iron pnictides and cuprates
• Fishtail effect and vortex dynamics in LiFeAs single crystals
• Adsorption of cobalt on graphene: Electron correlation effects from a quantum chemical perspective
• Orbital selective Fermi surface shifts and mechanism of high T${}_c$ superconductivity in correlated AFeAs (A=Li,Na)
• Antiferromagnetic fluctuations in the normal state of LiFeAs
• Electronic structure of CaFe2As2: Contribution of itinerant Fe 3d-states to the Fermi Level
• As-vacancies, local moments, and Pauli limiting in LaO_0.9F_0.1FeAs_(1-delta) superconductors
• Modelling the electronic structure and magnetic properties of LiFeAs and FeSe using hybrid-exchange density functional theory