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Ab Initio Calculations of the Effect of Non-Rigid Ions on the Statics and Dynamics of Oxides
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1985
Year
EngineeringBatio 3Non-rigid IonsChemistryElectronic StructureMultiferroicsFerroelectric ApplicationIon EmissionPotential Induced BreathingMaterials ScienceSolid-state IonicPhysicsAtomic PhysicsPerovskite StructureQuantum ChemistryLead-free PerovskitesCrystallographyAb-initio MethodFerroelasticsNatural SciencesApplied PhysicsCondensed Matter PhysicsAb Initio CalculationsCrystalsIon Structure
The potential induced breathing of oxygen ions in a crystal, which plays a major role in explaining the violation of the Cauchy relations and the splitting of the longitudinal and transverse optic frequencies in alkaline earth oxides, is analyzed for BaTiO 3 in the perovskite structure and the distorted structure corresponding to the tetragonal phase. The results indicate that nonspherical ions are required to describe the ferroelectric transition.