RSC Advances · 2015 · 27 citations · 45 references
Natural SciencesMaterials SciencePhysicsComputational ChemistryCondensed Matter PhysicsSurface ChemistryAb Initio MethodsDensity Functional TheoryElectronic Structure Of SolidsSurface Chemistry Of SolidsSurface CrystallographySurface PhysicsPeriodic Electronic Structure CalculationsSite Symmetry EffectsSurface DisorderSurface Electronic StructureSurface OrderSurface Oxidation StatesSurface StatesSurface Structure Determination
The reducibility of the clean cubic ZrO<sub>2</sub> (111) surface, as well as its stabilization through doping, have been investigated by hybrid DFT calculations within a periodic approach and localized basis sets.
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