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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...
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| Vydáno v: | Materials (Basel) |
|---|---|
| Hlavní autoři: | , , , |
| Médium: | Artigo |
| Jazyk: | Inglês |
| Vydáno: |
MDPI
2018
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| Témata: | |
| On-line přístup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6267301/ https://ncbi.nlm.nih.gov/pubmed/30388831 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3390/ma11112156 |
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