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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

First-Principles Study of Sr2–xLaxFeO4 and Comparison with Sr2FeO4-δ: The Nature of the Positively Charged Defect Determines the Character of the Electronic Structure

Yuri A. Mastrikov, Denis Gryaznov, Andrew Chesnokov, Guntars Zvejnieks, Maksim Sokolov, Maija M. Kuklja, Rotraut Merkle, and Eugene Kotomin

The Journal of Physical Chemistry C 130 11001 (2026)

Competing charge ordering and Jahn-Teller modes in Sr3Fe2O7 : Hybrid DFT calculations and symmetry mode analysis

Guntars Zvejnieks, Yuri Mastrikov, Rotraut Merkle, and Denis Gryaznov

Phys. Rev. B 112 075118 (2025)

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