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Shry: Application of Canonical Augmentation to the Atomic Substitution Problem
[Image: see text] A common approach for studying a solid solution or disordered system within a periodic ab initio framework is to create a supercell in which certain amounts of target elements are substituted with other elements. The key to generating supercells is determining how to eliminate symm...
| 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/PMC9241080/ https://www.ncbi.nlm.nih.gov/pubmed/35678099 http://dx.doi.org/10.1021/acs.jcim.2c00389 |