Effect of electron localization on the electronic structure and migration barrier of oxygen vacancy

来源 :第十二届国际凝聚态理论与计算材料学会议(The 12th International Conference on Con | 被引量 : 0次 | 上传用户:yljin
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  By applying the on-site Coulomb interaction(Hubbard term U)onto the Ti d-orbital,the influence of electron localization on the electronic structure as well as the transport of oxygen vacancy(Vo)in rutile was investigated.With U=4.5 eV,the positions of defect states in the band gap were correctly reproduced,contrasting to the metallic property of Vo-contained rutile obtained by using traditional GGA functional.
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