High-temperature transition in SrFeO2.5: LSDA+U simulation

  • Veronika M. Zainullina
  • Michael A. Korotin
  • Ilia A. Leonidov
  • Viktor L. Kozhevnikov
Regular Article

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.

Keywords

Solid State and Materials 

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Copyright information

© EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2015

Authors and Affiliations

  • Veronika M. Zainullina
    • 1
  • Michael A. Korotin
    • 2
  • Ilia A. Leonidov
    • 1
  • Viktor L. Kozhevnikov
    • 1
  1. 1.Institute of Solid State ChemistryUral Branch of RAS, GSPEkaterinburgRussia
  2. 2.M.N. Miheev Institute of Metal PhysicsUral Branch of RASEkaterinburgRussia

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