1.
J Comput Chem
; 29(13): 2288-94, 2008 Oct.
Article
in English
| MEDLINE
| ID: mdl-18615406
ABSTRACT
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.