Microscopic origin of magnetism and magnetic interactions in ferropnictides

TLDR

Ferropnictides have been debated as either itinerant weakly correlated metals undergoing spin‑Peierls transitions or as moderately to strongly correlated systems near a Mott‑Hubbard transition with localized electrons and short‑range superexchange. In this Rapid Communication we argue that neither picture is fully correct. We find that ferropnictides are moderately correlated, with Hund’s rule coupling driving local iron moments and long‑range interactions, while superexchange is absent.

Abstract

One year after their initial discovery, two schools of thought have crystallized regarding the electronic structure and magnetic properties of ferropnictide systems. One postulates that these are itinerant weakly correlated metallic systems that become magnetic by virtue of spin-Peierls-type transition due to near nesting between the hole and the electron Fermi-surface pockets. The other argues that these materials are strongly or at least moderately correlated and the electrons are considerably localized and close to a Mott-Hubbard transition, with the local magnetic moments interacting via short-range superexchange. In this Rapid Communication we argue that neither picture is fully correct. The systems are moderately correlated but with correlations driven by Hund's rule coupling rather than by the on-site Hubbard repulsion. The iron moments are largely local, driven by Hund's intra-atomic exchange. Superexchange is not operative, and the interactions between the Fe moments are considerably long range and driven mostly by one-electron energies of all occupied states.