Phys. Rev. Lett. 101, 126401 (2008) [4 pages]Theory of the Magnetic Moment in Iron PnictidesReceived 14 May 2008; published 15 September 2008 We show that the combined effects of spin orbit, monoclinic distortion, and p-d hybridization in tetrahedrally coordinated Fe in LaFeAsO invalidate 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 differing p-d hybridizations, the upper level is more itinerant, while electrons in the lower level are more localized. The resulting magnetic moment is highly anisotropic with an in-plane value of 0.25μB–0.35μB per Fe and a z projection of 0.06μB, both of which are in agreement with experiment. © 2008 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.101.126401
DOI:
10.1103/PhysRevLett.101.126401
PACS:
71.10.Hf, 71.27.+a, 71.55.−i, 75.20.Hr
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