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Development of a robust tool to extract Mulliken and Löwdin charges from plane waves and its application to solid-state materials
Chemically understanding the electronic structure of a given material provides valuable information about its chemical as well as physical nature and, hence, is the key to designing materials with desired properties. For example, to rationalize the structures of solid-state materials in terms of the...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
The Royal Society of Chemistry
2019
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9071923/ https://www.ncbi.nlm.nih.gov/pubmed/35531548 http://dx.doi.org/10.1039/c9ra05190b |