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Relevance of Dispersion and the Electronic Spin in the DFT + U Approach for the Description of Pristine and Defective TiO(2) Anatase
[Image: see text] A density functional theory + U systematic theoretical study was performed on the geometry, electronic structure, and energies of properties relevant for the chemical reactivity of TiO(2) anatase. The effects of D3(BJ) dispersion correction and the Hubbard U value over the energies...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2021
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8444202/ https://www.ncbi.nlm.nih.gov/pubmed/34549118 http://dx.doi.org/10.1021/acsomega.1c02761 |