Dispersion in the Mott insulator UO2: A comparison of photoemission spectroscopy and screened hybrid density functional theory |
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| Authors: | Roy Lindsay E Durakiewicz Tomasz Martin Richard L Peralta Juan E Scuseria Gustavo E Olson Cliff G Joyce John J Guziewicz Ela |
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| Affiliation: | Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA. |
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| 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. |
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