Interdependence of Oxygenation and Hydration in Mixed-Conducting (Ba,Sr)FeO<sub>3−δ</sub> Perovskites Studied by Density Functional Theory
Maximilian F. Hoedl, Denis Gryaznov, Rotraut Merkle, E. A. Kotomin, Joachim Maier
Abstract
Financial support by the German–Israeli Foundation for Scientific Research and Development (grant I-1342-302.5/2016) and the Latvian Council of Science (grant lzp-2018/1-0147 (D.G., E.A.K.)) is gratefully acknowledged. The authors further thank Guntars Zvejnieks for help with CRYSTAL code calculations.
Topics & Concepts
Density functional theoryIonic bondingOxideValence (chemistry)OxygenIonElectronic structureChemistryFermi levelMaterials scienceInorganic chemistryChemical physicsAtomic physicsElectronComputational chemistryQuantum mechanicsPhysicsOrganic chemistryAdvancements in Solid Oxide Fuel CellsElectronic and Structural Properties of OxidesElectrocatalysts for Energy Conversion