In:
Journal of Computational Chemistry, Wiley, Vol. 29, No. 13 ( 2008-10), p. 2288-2294
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. © 2008 Wiley Periodicals, Inc. J Comput Chem, 2008
Type of Medium:
Online Resource
ISSN:
0192-8651
,
1096-987X
Language:
English
Publisher:
Wiley
Publication Date:
2008
detail.hit.zdb_id:
1479181-X
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