BAND THEORETICAL INVESTIGATION OF THE MAGNETIC-STRUCTURE OF THE PEROVSKITE SYSTEM SRFEO3

The magnetic structure of the antiferromagnetic, metallic perovskite S rFeO3 is investigated for the first time using self-consistent ASW cal culations based on the local spin density functional theory. A crystal field analysis of the density of states (DOS) shows that in an assume d non-magnetic configuration a large Fe(t2g) DOS causes the instabilit y towards intra-band polarization leading to the onset of the magnetic moment of iron. In the spin polarized state assuming ferromagnetic an d antiferromagnetic configurations, Fe(t2g) states become localized be low E(F) and Fe(e(g)) ones itinerant at E(F). The calculated values of the magnetic moments and hyperfields carried by Fe and O are commente d and agreement is found with experimental results.