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 with the ligand hole states in p-type cuprate superconductors.
Sign-in/Register to access full text options 
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
