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 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.
Roy
Lindsay E
LE
Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA.
Durakiewicz
Tomasz
T
Martin
Richard L
RL
Peralta
Juan E
JE
Scuseria
Gustavo E
GE
Olson
Cliff G
CG
Joyce
John J
JJ
Guziewicz
Ela
E