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Investigating Polaron Formation in Anatase and Brookite TiO(2) by Density Functional Theory with Hybrid-Functional and DFT + U Methods
[Image: see text] Anatase and brookite are robust materials with enhanced photocatalytic properties. In this study, we used density functional theory (DFT) with a hybrid functional and the Hubbard on-site potential methods to determine electron- and hole-polaron geometries for anatase and brookite a...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2019
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6648264/ https://www.ncbi.nlm.nih.gov/pubmed/31459895 http://dx.doi.org/10.1021/acsomega.9b00443 |