Abstract
Electronic structure and magnetism of charge disproportionated CaCu3Fe4O12 observed at low temperatures are studied by first-principles calculations. A ferrimagnetic order is found to be stable and calculated x-ray magnetic circular dichroism (XMCD) spectra at Fe and Cu \(L\)-edges are consistent with recent experimental results. Calculated XMCD at O \(K\)-edge spectra in accordance with experiment indicate the existence of finite O \(2p\) holes with spin polarization possibly due to hybridization with Fe \(3d\) states. Possible enhancement of spin magnetic dipole at the Cu site is discussed in relation to its square planar coordination.
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