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中文摘要：
为了研究锐钛矿TiO2晶体中高氧空位浓度对电子寿命的影响,利用基于局域密度泛函理论框架下的广义梯度近似平面波超软赝势方法,用第一性原理对含高氧空位浓度的锐钛矿TiO2晶体进行了结构优化处理、能带分布和态密度分布计算,表明在温度一定和高氧空位浓度的条件下,锐钛矿TiO2的电子寿命随氧空位浓度的增大而减小;电子浓度的大小对电子寿命无影响.同时,锐钛矿TiO2晶体中高氧空位浓度时,发现有莫特相变的现象.
英文摘要：
Plane wave uhrasoft pseudopotential technique based on the density functional theory was used to study the effect of high concentration of oxygen vacancies on the electron life span. Using first-principle theory, the structure of anatase TiO2 was optimized, then the state density was calculated. The result showed that at a constant temperature and with high oxygen vacancy concentration, the life sopan of electrons in anatase TiO2 declines with the increase of the O vacancy concentration, while the electron concentration has no effect on the electron lifes pan. Meanwhile, the Mott phase transformation takes place when the concentration of oxygen vacancies in anatase TiO2 is high.
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