Electronic correlation and transport properties of nuclear fuel materials
Abstract
The electronic structures and transport properties of a series of actinide monocarbides, mononitrides, and dioxides are studied systematically using a combination of density-functional theory and dynamical mean-field theory. The studied materials present different electronic correlation strength and degree of localization of 5f electrons, where a metal-insulator boundary naturally lies within. In the spectral function of Mott-insulating uranium oxide, a resonance peak is observed in both theory and experiment and may be understood as a generalized Zhang-Rice state. We also investigate the interplay between electron-electron and electron-phonon interactions, both of which are responsible for the transport in the metallic compounds. Our findings allow us to gain insight in the roles played by different scattering mechanisms, and suggest how to improve their thermal conductivities.
- Publication:
-
Physical Review B
- Pub Date:
- November 2011
- DOI:
- 10.1103/PhysRevB.84.195111
- arXiv:
- arXiv:1012.2412
- Bibcode:
- 2011PhRvB..84s5111Y
- Keywords:
-
- 71.27.+a;
- 28.41.Bm;
- Strongly correlated electron systems;
- heavy fermions;
- Fuel elements preparation reloading and reprocessing;
- Condensed Matter - Strongly Correlated Electrons;
- Condensed Matter - Materials Science
- E-Print:
- Main article: 5 pages, 3 figures. Supplementary info: 2 pages, 1 figure