We found a match
Your institution may have access to this item. Find your institution then sign in to continue.
- Title
Interband Transitions and Critical Points of Single‐Crystal Thoria Compared with Urania.
- Authors
Dugan, Christina; Wang, Lu; Zhang, Kai; Mann, James Matthew; Kimani, Martin M.; Mei, Wai-Ning; Dowben, Peter A.; Petrosky, James
- 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.
- Subjects
THORIUM dioxide; DENSITY functional theory; CONDUCTION bands; URANINITE; OPTICAL properties; CRITICAL point (Thermodynamics); AB-initio calculations
- Publication
Physica Status Solidi (B), 2022, Vol 259, Issue 11, p1
- ISSN
0370-1972
- Publication type
Article
- DOI
10.1002/pssb.202200238