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DFT + U Study of Uranium Dioxide and Plutonium Dioxide with Occupation Matrix Control
[Image: see text] DFT + U with occupation matrix control (OMC) is applied to study computationally bulk UO(2) and PuO(2), the latter for the first time. Using the PBESol functional in conjunction with OMC locates AFM and NM ground states for UO(2) and PuO(2), respectively, in agreement with experime...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9289946/ https://www.ncbi.nlm.nih.gov/pubmed/35865792 http://dx.doi.org/10.1021/acs.jpcc.2c03804 |