Relevance of Dispersion and the Electronic Spin in the DFT + <i>U</i> Approach for the Description of Pristine and Defective TiO<sub>2</sub> Anatase
Ana E. Torres, Janatan Rodríguez-Pineda, Rodolfo Zanella
Abstract
anatase using a large surface model that would be worthwhile for heterogeneous catalysis simulations.
Topics & Concepts
AnataseDensity functional theoryElectronic structureDopantMaterials scienceDopingAtom (system on chip)Hybrid functionalFerromagnetismSpin (aerodynamics)Chemical physicsComputational chemistryCondensed matter physicsChemistryCatalysisThermodynamicsPhysicsPhotocatalysisOrganic chemistryEmbedded systemComputer scienceOptoelectronicsCatalytic Processes in Materials ScienceAdvanced Photocatalysis TechniquesCopper-based nanomaterials and applications