Theory of the Magnetic Moment in Iron Pnictides

Abstract

We show that the combined effects of spin-orbit, monoclinic distortion, and p-d hybridization in tetrahedrally coordinated Fe in LaOFeAs invalidates the naive Hund's rule filling of the Fe d-levels. The two highest occupied levels have one electron each but as a result of the p-d hybridization have very different on-site repulsions. As a result, electrons in the upper level are more itinerant while those in the lower level are more localized. It is the xy-projection of the spin in the lower level that orders antiferromagnetically as the z-components of the spins in the two levels is shown to be vanishingly small in the ground state. The resulting magnetic moment is highly anisotropic with an in-plane value of $0.25-0.35\mu_B$ per Fe and a z-projection of $0.06\mu_B$, both of which are in agreement with experiment. As a consequence, we arrive the minimal model that describes the electronic properties of LaOFeAs.