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


  • This article is a U.S. Government work, and as such, is in the public domain in the United States of America.


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