A First Principles Study on Charge Dependent Diffusion of Point Defects in Rutile TiO2

被引：14
作者：
Asaduzzaman, Abu Md [1 ]
Krueger, Peter [2 ]
机构：
[1] Univ Manitoba, Dept Chem, Winnipeg, MB R3T 2N2, Canada
[2] Univ Bourgogne, CNRS, UMR 5209, ICB, F-21078 Dijon, France
来源：
JOURNAL OF PHYSICAL CHEMISTRY C | 2010年 / 114卷 / 46期
关键词：
TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; AB-INITIO; SINGLE-CRYSTAL; VANADIUM; METALS; ADSORPTION; TIO2(110); DENSITY; GROWTH;
D O I：
10.1021/jp107986a
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
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.
引用
收藏
页码：19649 / 19652
页数：4
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