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

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

2009-01-12

arxiv.org/abs/0901.1594v1

Phys. Rev. Lett. 102, 136405 (2009).

Physics

Condensed Matter

Strongly Correlated Electrons

Scientific paper

10.1103/PhysRevLett.102.136405

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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