Interband Transitions and Critical Points of Single‐Crystal Thoria Compared with Urania
Abstract
The interband transitions of UO2 are validated independently through cathode luminescence. A picture emerges consistent with density functional theory. While theory is generally consistent with experiment, it is evident from the comparison of UO2 and ThO2 that the choice of functional can significantly alter the bandgap 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, continue to be somewhat elusive.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Aug 26, 2022
- Source ID
- 10.1002/pssb.202200238
Entities
People
- Christina Dugan
- James Matthew Mann
- James Petrosky
- Kai Zhang
- Lu Wang
- Martin M. Kimani
- Peter A Dowben
- Wai-Ning Mei
Organizations
- Air Force Institute of Technology
- Air Force Office of Scientific Research
- Air Force Research Laboratory
- Defense Threat Reduction Agency
- National Science Foundation
- University of Nebraska Omaha
- University of Nebraska–Lincoln
- University of Science and Technology of China