Size effects on the electronic and magnetic properties of PuO 2 (111) surface
| Autor: | Asok K. Ray, Muhammad N. Huda, Raymond Atta-Fynn, Shafaq Moten |
|---|---|
| Rok vydání: | 2016 |
| Předmět: |
Surface (mathematics)
Nuclear and High Energy Physics Materials science Condensed matter physics Band gap Mott insulator 02 engineering and technology Spin–orbit interaction 021001 nanoscience & nanotechnology 01 natural sciences Nuclear Energy and Engineering Ferromagnetism 0103 physical sciences Slab Condensed Matter::Strongly Correlated Electrons General Materials Science Work function Density functional theory 010306 general physics 0210 nano-technology |
| Zdroj: | Journal of Nuclear Materials. 468:37-45 |
| ISSN: | 0022-3115 |
| Popis: | Detailed studies of the PuO2 (111) surface, up to 6 molecular layers, are presented using all-electron hybrid density functional theory. The periodic slabs models for surfaces are studied to probe the effects of slab size on predicted surface properties. Ferromagnetic (FM) and anti-ferromagnetic (AFM) configurations are considered with and without spin–orbit coupling. The surface energies of the slabs are found to be in 0.7–0.8 J/m2 range whereas the average work function ranges from 5.2 to 5.3 eV. The band gap and pDOS plots show PuO2 surfaces in general retain the bulk's Mott insulator property; however the slabs are oxygen terminated, as a result the outermost PuO2 layer shows charge-transfer type of insulating behavior. |
| Databáze: | OpenAIRE |
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