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Oxygen defect formation and migration in Sr2FeO4−δ: Insights from first principles DFT calculations with the PBE+U functional

Yuri A. Mastrikov1,2,*, Denis Gryaznov1,†, Andrew Chesnokov1, Guntars Zvejnieks1, Maksim Sokolov1,3, Maija M. Kuklja2, Rotraut Merkle4, and Eugene A. Kotomin1,4

  • *Contact author: yuri.mastrikov@cfi.lu.lv
  • †Contact author: gryaznov@cfi.lu.lv
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Phys. Rev. Materials 9, 105801 – Published 30 October, 2025

DOI: https://doi.org/10.1103/v8m7-prgq

Abstract

Sr2FeO4−δ is a first-order Ruddlesden-Popper perovsike-type material, prospective as a positrode (O-electrode) material for solid oxide and protonic ceramic electrochemical cells. By means of DFT+Ueff, oxygen vacancies (VO••) and interstitials (Oi″) have been modelled in a broad oxygen stoichiometry range of δ=0.125 to 0.5. For each δ value, all symmetry inequivalent configurations were identified, yielding the VO•• formation energy in the range of 2.0–2.4 eV, almost independent of δ (unlike for simple perovskites). We assign the individual Fe charge states in Sr2FeO4−δ (“oxidation state map”) based on magnetic moment and average Fe-O distance. Interestingly, VO•• and Fe3+ energetically prefer not to be nearest neighbors. Regarding oxygen interstitial species, a Sr−O22−−Fe defect is the most stable form. Oxygen interstitial transport mechanism occurs predominantly within the SrO layer with the intermediate formation of a single oxide Oi2− and an average barrier of 0.5 eV. Oxygen vacancy migration is preferred along a zig-zag path within the FeO2 layer with an effective barrier of 0.6 eV. The comprehensive analysis of Sr2FeO4−δ—serving as prototype also for higher Ruddlesden-Popper phases—including oxidation state map and oxygen defect migration, paves the way for coming investigations of the protonated materials.

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Phys. Rev. Materials 9, 105801– Published 30 October, 2025
  • Received 23 September 2024
  • Accepted 23 May 2025
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