Theoretical investigations of proton/oxygen vacancy/hole mixed conducting perovskit

Selected papers:

A. Chesnokov, D. Gryaznov, E.A. Kotomin, J. Maier, and R. Merkle
Protons in (Ga,Sc,In,Y)³⁺-doped BaFeO₃ triple conductors Site energiesand migration barriers investigated by density functionaltheory calculation
Solid State Ionics (421), 116788 (2025). DOI: 10.1016/j.ssi.2025.116788

Yuri A. Mastrikov, Denis Gryaznov, Andrew Chesnokov, Guntars Zvejnieks, Maksim Sokolov, Maija M. Kuklja, Rotraut Merkle, and Eugene Kotomin
Oxygen defect formation and migration in Sr₂FeO_4-δ:insights from DFT+U calculations
Phys. Rev. Mater. 9, 105801 (2025).
DOI: 10.1103/v8m7-prgq

M. F. Hoedl, A. Chesnokov, D. Gryaznov, R. Merkle, E. A. Kotomin, and J. Maier
Proton migration barriers in BaFeO_3-x - insights from DFT calculations
Journal of Materials Chemistry A (2023).
DOI: 10.1039/d2ta08664f

D. Poetzsch, R. Merkle, and J. Maier
Stoichiometry Variation in Materials with Three Mobile Carriers—Thermodynamics and Transport Kinetics Exemplified for Protons, Oxygen Vacancies, and Holes
Advanced Functional Materials 25(10), 1542–1557 (2015).
DOI: 10.1002/adfm.201402212

T. S. Bjørheim, M. F. Hoedl, R. Merkle, E. A. Kotomin, and J. Maier
Proton, hydroxide ion and oxide ion affinities of closed-shell metal oxides: Importance for the Hydration Reaction and Correlation to Electronic Structure
Journal of Physical Chemistry 124(2), 1277–1284 (2020).
DOI: 10.1021/acs.jpcc.9b07570