Mechanistic insight into oxygen vacancy migration in SrFeO<sub>3−<i>δ</i></sub>from DFT+<i>U</i>simulations
Musa Alaydrus, Ikutaro Hamada, Yoshitada Morikawa
Abstract
DFT+ U was utilized to address the relationship between oxygen ion diffusion and the local geometric and magnetic structures in various polymorphic SrFeO 3– δ structures at different oxygen vacancy concentrations.
Topics & Concepts
Vacancy defectOxygenChemical physicsIonDiffusionDensity functional theoryCrystallographyChemistryComputational chemistryMaterials sciencePhysicsThermodynamicsOrganic chemistryMagnetic and transport properties of perovskites and related materialsElectronic and Structural Properties of OxidesAdvanced Condensed Matter Physics