High-temperature transition in SrFeO 2.5: LSDA+U simulation

Veronika Zainullina (), Michael Korotin, Ilia Leonidov and Viktor Kozhevnikov

The European Physical Journal B: Condensed Matter and Complex Systems, 2015, vol. 88, issue 10, 1-7

Abstract: The effects of oxygen vacancy disordering in structural features and magnetic characteristics of SrFeO 2.5 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 SrFeO 2.5 may contain iron ions in five-fold oxygen coordination. Copyright EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2015

Keywords: Solid State and Materials (search for similar items in EconPapers)
Date: 2015
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DOI: 10.1140/epjb/e2015-60427-4

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