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, , ground-state configuration for the Fe ions, which shows that the on-site Coulomb interactions are substantial. Also, orbital degeneracy in the (, ) 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 character, in analogy with the ligand hole states in -type cuprate superconductors.
- Received 20 January 2009
DOI:https://doi.org/10.1103/PhysRevLett.102.136405
©2009 American Physical Society