Preprint Article Version 1 Preserved in Portico This version is not peer-reviewed

Interband Transitions And Critical Points Of Single Crystal Thoria Compared To Urania

Version 1 : Received: 27 January 2022 / Approved: 28 January 2022 / Online: 28 January 2022 (11:11:42 CET)

How to cite: Dugan, C.; Wang, L.; Zhang, Z.; Mann, J.M.; Kimani, M.; Mei, W.; Dowben, P.A.; Petrosky, J. Interband Transitions And Critical Points Of Single Crystal Thoria Compared To Urania. Preprints 2022, 2022010432 (doi: 10.20944/preprints202201.0432.v1). Dugan, C.; Wang, L.; Zhang, Z.; Mann, J.M.; Kimani, M.; Mei, W.; Dowben, P.A.; Petrosky, J. Interband Transitions And Critical Points Of Single Crystal Thoria Compared To Urania. Preprints 2022, 2022010432 (doi: 10.20944/preprints202201.0432.v1).

Abstract

The interband transitions of urania (UO2) are validated independently through cathode luminescence of UO2. A picture emerges consistent with density functional theory. While theory is generally consistent with experiment, it is evident that the choice of functional can significantly alter the band gap and some details of the band structure, in particular at the conduction band minimum. Strictly ab initio predictions of the optical properties of the actinide compounds, based on density functional theory alone continues to be somewhat elusive.

Keywords

cathode luminescence; urania; thoria; interband transitions

Subject

MATERIALS SCIENCE, General Materials Science

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