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Dispersion in the Mott insulator UO2: A comparison of photoemission spectroscopy and screened hybrid density functional theory

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 UO2. 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. © 2008 Wiley Periodicals, Inc. J Comput Chem, 2008