title: Dispersion in the Mott insulator UO2: A comparison of photoemission spectroscopy and screened hybrid density functional theory.
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.
authors.affiliation: Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA.
authors.forename: Lindsay E
authors.initials: LE
authors.lastname: Roy
authors.forename: Tomasz
authors.initials: T
authors.lastname: Durakiewicz
authors.forename: Richard L
authors.initials: RL
authors.lastname: Martin
authors.forename: Juan E
authors.initials: JE
authors.lastname: Peralta
authors.forename: Gustavo E
authors.initials: GE
authors.lastname: Scuseria
authors.forename: Cliff G
authors.initials: CG
authors.lastname: Olson
authors.forename: John J
authors.initials: JJ
authors.lastname: Joyce
authors.forename: Ela
authors.initials: E
authors.lastname: Guziewicz