Toward a Consistent Prediction of Defect Chemistry in CeO<sub>2</sub>
Xingfan Zhang, Lei Zhu, Qing Hou, Jingcheng Guan, You Lü, Thomas W. Keal, John Buckeridge, C. Richard A. Catlow, Alexey A. Sokol
Abstract
, as well as a prototype for developing robust interatomic potentials for other defective crystals.
Topics & Concepts
Density functional theoryPolarizabilityHybrid functionalInteratomic potentialElectronic structureMolecular dynamicsMaterials scienceRange (aeronautics)Atomic unitsChemical physicsStatistical physicsChemistryPhysicsComputational chemistryMoleculeQuantum mechanicsComposite materialCatalytic Processes in Materials ScienceElectronic and Structural Properties of OxidesMachine Learning in Materials Science