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Open AccessArticle

Influence of Oxygen Vacancy Density on the Polaronic Configuration in Rutile

by Rulin Liu 1,*, Liang Fang 1,*, Yue Hao 2 and Yaqing Chi 3
1
Institute for Quantum Information & State Key Laboratory of High Performance Computing, College of Computer, National University of Defense Technology, Changsha 410073, China
2
State Key Discipline Laboratory of Wide Bandgap Semiconductor Technologies, School of Microelectronics, Xidian University, Xi’an 710071, China
3
College of Computer, National University of Defense Technology, Changsha 410073, China
*
Authors to whom correspondence should be addressed.
Materials 2018, 11(11), 2156; https://doi.org/10.3390/ma11112156
Received: 11 October 2018 / Revised: 29 October 2018 / Accepted: 30 October 2018 / Published: 1 November 2018
(This article belongs to the Special Issue Density Functional Theory (DFT) Calculation of Materials Properties)
Polaronic configurations that were introduced by oxygen vacancy in rutile TiO2 crystal have been studied by the DFT + U method. It is found that the building block of TiO6 will expand when extra electron is trapped in the central Ti atom as polaron. With manually adjusting the initial geometry of oxygen vacancy structure, a variety of polaronic configurations are obtained after variable-cell relaxation. By calculating different sizes of supercell model, it is found that the most stable configuration can be influenced by the density of oxygen vacancy. With increasing interaction between vacancies, the most stable polaronic configuration change from small polaronic configuration to mixed configuration. View Full-Text
Keywords: rutile; oxygen vacancies; polarons; electronic structure; DFT + U rutile; oxygen vacancies; polarons; electronic structure; DFT + U
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Liu, R.; Fang, L.; Hao, Y.; Chi, Y. Influence of Oxygen Vacancy Density on the Polaronic Configuration in Rutile. Materials 2018, 11, 2156.

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