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Influence of Oxygen Vacancy Density on the Polaronic Configuration in Rutile
Polaronic configurations that were introduced by oxygen vacancy in rutile TiO(2) crystal have been studied by the DFT + U method. It is found that the building block of TiO(6) will expand when extra electron is trapped in the central Ti atom as polaron. With manually adjusting the initial geometry o...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
MDPI
2018
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6267301/ https://www.ncbi.nlm.nih.gov/pubmed/30388831 http://dx.doi.org/10.3390/ma11112156 |