Correlated Electrons in Fe-As Compounds: A Quantum Chemical Perspective

L. Hozoi and P. Fulde
Phys. Rev. Lett. 102, 136405 – Published 1 April 2009

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.

  • Figure
  • Received 20 January 2009

DOI:https://doi.org/10.1103/PhysRevLett.102.136405

©2009 American Physical Society

Authors & Affiliations

L. Hozoi and P. Fulde

  • Max-Planck-Institut für Physik komplexer Systeme, Nöthnitzer Strasse 38, 01187 Dresden, Germany

Article Text (Subscription Required)

Click to Expand

References (Subscription Required)

Click to Expand
Issue

Vol. 102, Iss. 13 — 3 April 2009

Reuse & Permissions
Access Options
Author publication services for translation and copyediting assistance advertisement

Authorization Required


×
×

Images

×

Sign up to receive regular email alerts from Physical Review Letters

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×