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The influence of annealing temperature and deviation from stoichiometry on the incorporation of the Fe impurity into the  A  and  B  sites of the perovskite structure is studied using XAFS spectroscopy and X-ray diffraction. It is shown that at high annealing temperature about 30% of the iron atoms enter the  A  sites in SrTiO 3 . The obtained results agree with the results of first-principles calculations, according to which the Fe 2+  ion at the  A  site exhibits strong off-centering (the displacement of ∼1 Å). The mechanism of magnetoelectric interaction for magnetic off-center ions is discussed.

Off-centering of the Fe atom at the A site in SrTiO 3 : calculations and experiment