DFT + <i>U</i> Study of Uranium Dioxide and Plutonium Dioxide with Occupation Matrix Control
Jiali Chen, Nikolas Kaltsoyannis
Abstract
band gap. For both oxides, several excited states have similar properties to the ground state, reinforcing the need to employ OMC wherever possible.
Topics & Concepts
Excited stateUranium dioxidePlutoniumBand gapMatrix (chemical analysis)Ground stateAtomic force microscopyUraniumMaterials scienceChemistryAtomic physicsCondensed matter physicsNanotechnologyPhysicsMetallurgyRadiochemistryComposite materialNuclear Materials and PropertiesRadioactive element chemistry and processingNuclear reactor physics and engineering