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Published on: March 24, 2019
Theory of the magnetic moment in iron pnictides
Jiansheng Wu1, Philip Phillips, A H Castro Neto
1Department of Physics, University of Illinois at Urbana-Champaign, 1110 West Green Street, Urbana, IL 61801, USA.
Abstract:
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 0.25 micro_B-0.35 micro_B per Fe and a z projection of 0.06 micro_B, both of which are in agreement with experiment.
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