Abstract:The insulating iron compounds Eu2SrFe2O6 and Sr3Fe2O4Cl2 have high-temperature antiferromagnetic (AF) order
despite their
different layered structures. Here, we carry out density functional
calculations and Monte Carlo simulations to study their electronic
structures and magnetic properties aided with analyses of the crystal
field, magnetic anisotropy, and superexchange. We find that both compounds
are Mott insulators and in the high-spin (HS) Fe2+ state
(S = 2) accompanied by the weakened crystal field.
Altho… Show more
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