TY - JOUR
T1 - Theory of the magnetic moment in iron pnictides
AU - Wu, Jiansheng
AU - Phillips, Philip
AU - Castro Neto, A. H.
PY - 2008/9/15
Y1 - 2008/9/15
N2 - 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.
AB - 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.
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U2 - 10.1103/PhysRevLett.101.126401
DO - 10.1103/PhysRevLett.101.126401
M3 - Article
C2 - 18851394
AN - SCOPUS:52149083231
SN - 0031-9007
VL - 101
JO - Physical review letters
JF - Physical review letters
IS - 12
M1 - 126401
ER -