Abstract
The effects of oxygen vacancy disordering in structural features and magnetic characteristics of SrFeO2.5 are studied by the LMTO method in frameworks of the LSDA+U formalism in supercell approximation. Results clearly show that the high-temperature pseudocubic phase of SrFeO2.5 may contain iron ions in five-fold oxygen coordination.
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Zainullina, V.M., Korotin, M.A., Leonidov, I.A. et al. High-temperature transition in SrFeO2.5: LSDA+U simulation. Eur. Phys. J. B 88, 268 (2015). https://doi.org/10.1140/epjb/e2015-60427-4
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DOI: https://doi.org/10.1140/epjb/e2015-60427-4