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Dispersion in the Mott insulator UO<sub>2</sub>: A comparison of photoemission spectroscopy and screened hybrid density functional theory
72
Citations
32
References
2008
Year
EngineeringChemistryElectronic Excited StateElectronic StructureElectron SpectroscopySingle CrystalQuantum MaterialsPhotophysical PropertyPhysicsPhotochemistryOxide ElectronicsPhysical ChemistryQuantum ChemistryHse Band GapExcited State PropertyNatural SciencesSpectroscopyApplied PhysicsCondensed Matter PhysicsPhotoemission SpectroscopyHse Band Structure
We present a comparison between the screened hybrid density functional theory of Heyd, Scuseria, and Enzerhof (HSE06) and high-resolution photoemission (PES) measurement on a single crystal of UO(2). Angle-resolved photoemission data show a slight dispersion in the f-orbital derived bands in good agreement with the HSE band structure. The effect of spin-orbit coupling on the HSE band gap has also been calculated and found to be negligible.
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