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Now showing items 11-13 of 13
Sr Doping and Oxygen Vacancy Formation in La1−xSrxScO3−δ Solid Solutions: Computational Modelling
(MDPI, 2022)
Sr-doped lanthanum scandate La1−xSrxScO3−δ (LSS) is a promising perovskite-type material for electrochemical applications such as proton conductors. Oxygen vacancy is a common defect in ABO3-type perovskites. It controls ...
Proton migration barriers in BaFeO3-δ – insights from DFT calculations
(Royal Society of Chemistry, 2023)
Proton migration barriers in BaFeO3−δ – insights from DFT calculations
(Royal Society of Chemistry, 2023)
Proton migration in the triple conducting perovskite BaFeO3−δ is investigated using first-principles density functional theory calculations. Oxygen-deficient BaFeO3−δ exhibits pronounced lattice distortions that entail ...