ECS Transactions · 2013 · 10 citations · 0 references
Natural SciencesMaterials SciencePhysicsCondensed Matter PhysicsPhysical ChemistrySolid State PhysicsAb Initio MethodsDefect ModelingDefectsDefects In CeramicsDensity Functional TheoryMolecular Orbital TheoryAb Initio CalculationsCharge States Of DefectsChemical TreatmentDefect StatesElectronic Structure Of DefectsOxygen VacanciesPoint DefectsPoint Defects In Ceramics
We present a defect chemical treatment of ceria, CeO 2- δ¸ based on formation energies of point defects which we calculated using density functional theory within the GGA+U approximation. All possible defect charge states are considered. In addition we consider polarons, associates of polarons with oxygen vacancies and vacancy-vacancy repulsion. Using the above ab initio data we calculate KrögerVink diagrams and compare them to experimental data.