Dispersion in the Mott insulator UO2 A comparison of photoemission spectroscopy and screened hybrid density functional theory

Dispersion in the Mott insulator UO2 : A comparison of photoemission spectroscopy and screened hybrid density functional theory

(c) 2008 Wiley Periodicals, Inc.

Bibliographische Detailangaben
Veröffentlicht in:Journal of computational chemistry. - 1984. - 29(2008), 13 vom: 28. Okt., Seite 2288-94
1. Verfasser: Roy, Lindsay E (VerfasserIn)
Weitere Verfasser: Durakiewicz, Tomasz, Martin, Richard L, Peralta, Juan E, Scuseria, Gustavo E, Olson, Cliff G, Joyce, John J, Guziewicz, Ela
Format: Online-Aufsatz
Sprache:English
Veröffentlicht: 2008
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Journal Article
Beschreibung
Zusammenfassung:(c) 2008 Wiley Periodicals, Inc.
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
Beschreibung:Date Completed 04.09.2008
Date Revised 04.08.2008
published: Print
Citation Status PubMed-not-MEDLINE
ISSN:1096-987X
DOI:10.1002/jcc.21036