✦ LIBER ✦
Dispersion in the Mott insulator UO2: A comparison of photoemission spectroscopy and screened hybrid density functional theory
✍ Scribed by Lindsay E. Roy; Tomasz Durakiewicz; Richard L. Martin; Juan E. Peralta; Gustavo E. Scuseria; Cliff G. Olson; John J. Joyce; Ela Guziewicz
- Publisher
- John Wiley and Sons
- Year
- 2008
- Tongue
- English
- Weight
- 438 KB
- Volume
- 29
- Category
- Article
- ISSN
- 0192-8651
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✦ Synopsis
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