Influence of Oxygen Vacancy Density on the Polaronic Configuration in Rutile
Polaronic configurations that were introduced by oxygen vacancy in rutile TiO<sub>2</sub> crystal have been studied by the DFT + <i>U</i> method. It is found that the building block of TiO<sub>6</sub> will expand when extra electron is trapped in the central Ti at...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2018-11-01
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| Series: | Materials |
| Subjects: | |
| Online Access: | https://www.mdpi.com/1996-1944/11/11/2156 |