期刊
JOURNAL OF NUCLEAR MATERIALS
卷 400, 期 2, 页码 151-156出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.jnucmat.2010.02.024
关键词
-
资金
- Foundations for Development of Science and Technology of China Academy of Engineering Physics [2009B0301037]
We perform first-principles calculations of electronic structure and optical properties for UO2 and PuO2 based on the density functional theory using the generalized gradient approximation (GGA) + U scheme. The main features in orbital-resolved partial density of states for occupied f and p orbitals, unoccupied d orbitals, and related gaps are well reproduced compared to experimental observations. Based on the satisfactory ground-state electronic structure calculations, the dynamical dielectric function and related optical spectra, i.e., the reflectivity, adsorption coefficient, energy-loss, and refractive index spectrum, are obtained. These results are consistent with the available experiments. (C) 2010 Elsevier B.V. All rights reserved.
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