Optical properties of UO2 and PuO2
Data(s) |
2010
|
---|---|
Resumo |
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. Submitted by 阎军 (yanj@red.semi.ac.cn) on 2010-06-18T14:38:06Z No. of bitstreams: 1 Optical properties of UO2 and PuO2.pdf: 436020 bytes, checksum: 2550557de6d9a76399130a068859712b (MD5) Approved for entry into archive by 阎军(yanj@red.semi.ac.cn) on 2010-06-18T14:46:41Z (GMT) No. of bitstreams: 1 Optical properties of UO2 and PuO2.pdf: 436020 bytes, checksum: 2550557de6d9a76399130a068859712b (MD5) Made available in DSpace on 2010-06-18T14:46:41Z (GMT). No. of bitstreams: 1 Optical properties of UO2 and PuO2.pdf: 436020 bytes, checksum: 2550557de6d9a76399130a068859712b (MD5) Previous issue date: 2010 This work was supported by the Foundations for Development of Science and Technology of China Academy of Engineering Physics under Grant No. 2009B0301037. 国内 This work was supported by the Foundations for Development of Science and Technology of China Academy of Engineering Physics under Grant No. 2009B0301037. |
Identificador | |
Idioma(s) |
英语 |
Fonte |
Shi HL (Shi Hongliang), Chu MF (Chu Mingfu), Zhang P (Zhang Ping).Optical properties of UO2 and PuO2.JOURNAL OF NUCLEAR MATERIALS,2010,400(2):151-156 |
Palavras-Chave | #半导体物理 #ELECTRONIC-STRUCTURE #URANIUM-DIOXIDE #POINT-DEFECTS #PHOTOEMISSION #ENERGY #APPROXIMATION #ENERGETICS #PLUTONIUM #CRYSTAL #SPECTRA |
Tipo |
期刊论文 |