Ab-initio calculation on electronic and optical properties of ThO2, UO2 and PuO2
| Autor: | A. Ya. Kupryazhkin, Shilpa Singh, K. A. Nekrasov, Yogesh Sonvane, Sanjeev K. Gupta, P. N. Gajjar |
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| Rok vydání: | 2018 |
| Předmět: |
010302 applied physics
Nuclear and High Energy Physics Materials science Band gap Ab initio 02 engineering and technology 021001 nanoscience & nanotechnology 01 natural sciences Molecular physics Nuclear Energy and Engineering 0103 physical sciences Density of states Valence band General Materials Science Density functional theory Dielectric function 0210 nano-technology Maxima Electronic band structure |
| Zdroj: | Journal of Nuclear Materials. 511:128-133 |
| ISSN: | 0022-3115 |
| DOI: | 10.1016/j.jnucmat.2018.08.055 |
| Popis: | We have investigated the structural and electronic properties of oxides of Th, U and Pu using GGA + U method. Structure of these oxides is of cubic nature and they have indirect band gaps of 4.34 eV along M→R (ThO2), 2.30 eV along Γ→R (UO2) and 2.27 eV along M→R (PuO2). The density of states (DOS) of these oxides shows main contribution of 2p orbital in valence band maxima (VBM) of ThO2 and PuO2 while in UO2 5f orbital contributes mainly in VBM. We also investigated the optical properties of these oxides and found that static dielectric function increases from ThO2 to PuO2. |
| Databáze: | OpenAIRE |
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