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The effect of electron localization on the electronic structure and migration barrier of oxygen vacancies in rutile
L. G. Zhu; Q. M. Hu; R. Yang
2014
Source PublicationJournal of Physics-Condensed Matter
ISSN0953-8984
Volume26Issue:5
AbstractBy applying the on-site Coulomb interaction (Hubbard term U) to the Ti d orbital, the influence of electron localization on the electronic structure as well as the transport of oxygen vacancies (V-O) in rutile was investigated. With U = 4.5 eV, the positions of defect states in the bandgap were correctly reproduced. The unbonded electrons generated by taking out one neutral oxygen atom are spin parallel and mainly localized on the Ti atoms near V-O, giving rise to a magnetic moment of 2 mu(B), in agreement with the experimental finding. With regard to the migration barrier of V-O, surprisingly, we found that U = 4.5 eV only changed the value of the energy barrier by +/- 0.15 eV, depending on the diffusion path. The most probable diffusion path (along [1 (1) over bar0]) is the same as that calculated by using the traditional GGA functional. To validate the GGA + U method itself, a hybrid functional with a smaller supercell was used, and the trend of the more probable diffusion path was not changed. In this regard, the traditional GGA functional might still be reliable in the study of intrinsic-defect transportation in rutile. Analyzing the atomic distortion and density of states of the transition states for different diffusion paths, we found that the anisotropy of the diffusion could be rationalized according to the various atomic relaxations and the different positions of the valence bands relative to the Fermi level of the transition states.
description.department[zhu, linggang ; hu, qing-miao ; yang, rui] chinese acad sci, shenyang natl lab mat sci, inst met res, shenyang 110016, peoples r china. ; zhu, lg (reprint author), chinese acad sci, shenyang natl lab mat sci, inst met res, shenyang 110016, peoples r china. ; qmhu@imr.ac.cn
KeywordDft Plus u Bandgap State Diffusion Total-energy Calculations Wave Basis-set Tio2 Dynamics Anatase Metals Oxide Bulk
URL查看原文
Language英语
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/72511
Collection中国科学院金属研究所
Recommended Citation
GB/T 7714
L. G. Zhu,Q. M. Hu,R. Yang. The effect of electron localization on the electronic structure and migration barrier of oxygen vacancies in rutile[J]. Journal of Physics-Condensed Matter,2014,26(5).
APA L. G. Zhu,Q. M. Hu,&R. Yang.(2014).The effect of electron localization on the electronic structure and migration barrier of oxygen vacancies in rutile.Journal of Physics-Condensed Matter,26(5).
MLA L. G. Zhu,et al."The effect of electron localization on the electronic structure and migration barrier of oxygen vacancies in rutile".Journal of Physics-Condensed Matter 26.5(2014).
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