Effects of Hubbard U correction on the structural and electronic properties of rutile, anatase and brookite TiO2
N.A. Johari, Nurhidayah Hamzah, A. F. A. Faizal, Mohd Hazrie Samat, Oskar Hasdinor Hassan, Ab Malik Marwan Ali, Muhd Zu Azhan Yahya, Mohamad Fariz Mohamad Taib
Topics & Concepts
BrookiteAnataseRutileDensity functional theoryBand gapMaterials scienceElectronic structureHybrid functionalLocal-density approximationCondensed matter physicsComputational chemistryChemistryPhysicsPhotocatalysisOptoelectronicsOrganic chemistryCatalysisChalcogenide Semiconductor Thin FilmsCatalytic Processes in Materials ScienceAdvanced Photocatalysis Techniques