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Free-atom-like d states beyond the dilute limit of single-atom alloys
Through a data-mining and high-throughput density functional theory approach, we identify a diverse range of metallic compounds that are predicted to have transition metals with “free-atom-like” d states that are highly localized in terms of their energetic distribution. Design principles that favor...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
The Royal Society of Chemistry
2023
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9906637/ https://www.ncbi.nlm.nih.gov/pubmed/36794204 http://dx.doi.org/10.1039/d2sc05772g |