Theory of the Magnetic Moment in Iron Pnictides

Details Theory of the Magnetic Moment in Iron Pnictides Theory of the Magnetic Moment in Iron Pnictides

2008-05-14

arxiv.org/abs/0805.2167v2

Phys. Rev. Lett., vol. 101, 126401 (2008)

Physics

Condensed Matter

Strongly Correlated Electrons

Published Version

Scientific paper

10.1103/PhysRevLett.101.126401

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.

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