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Abstract
Abstract The magnetic properties of the antiferromagnetic perovskite oxide SrFeO3 are calculated using self-consistent ASW calculations based on the local density approximation (LDA). In an assumed non-magnetic configuration a large density of states of t2g-like iron states causes the instability towards intra-band polarization and the onset of the magnetic moment carried by Fe. The bonding features are discussed. The calculated values of the magnetic moments carried by Fe and O of 2.96 μB and 0.13 μB are within good agreement with experiment.
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