科研之友
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摘要
A first principles theoretical study on the diffusion mechanism of Ti interstitials and O vacancies in rutile TiO2 is reported. We find that the diffusion depends strongly on the defect charge. Weakly charged Ti ions diffuse preferentially through the open channels along the c axis with a barrier of similar to 0.4 eV. Ti4+ ions, however, diffuse perpendicular to c by an interstitialcy mechanism with a barrier of similar to 0.2 eV. Neutral oxygen vacancies diffuse along the c axis with a barrier of 0.65 eV.
- 出版日期2010-11-25
