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

摘要

We present a comparison between the screened hybrid density functional theory of Heyd, Scuseria, and Enzerhof (HSE06) and high-resolution photoemission (PES) measurement oil 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 Pap has also been calculated and found to be negligible. (C) 2008 Wiley Periodicals, Inc.