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Electronic, optical and sodium K edge XANES in disodium helide: a DFT study
The ground-state properties of the disodium helide (Na(2)He) in the cubic structure was calculated using the WIEN2k package within GGA, LDA, and mBJ potentials. From our results, the GGA and LDA predict the material to be semiconductor, while mBJ predicts the material to be insulator. The calculated...
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Nature Publishing Group UK
2023
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10562366/ https://www.ncbi.nlm.nih.gov/pubmed/37814105 http://dx.doi.org/10.1038/s41598-023-44369-z |