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中文摘要：
采用基于密度泛函理论的平面波赝势方法计算了3种模型高氧空位浓度不同的锐钛矿晶体的吸收谱带，发现产生F’色心，而不能产生F色心；锐钛矿高氧空位范围内浓度越高，光能量吸收越强；浓度不同的高氧空位锐钛矿形成不同的吸收谱带；锐钛矿晶体的高氧空位浓度不同，F’色心引起的透射光不同，观察得到的颜色不同，和缺陷化学实验中得到的变化趋势相一致。
英文摘要：
Adsorption spectrum of anatase crystal with different concentration of oxygen vacancies based on three models was calculated by plane wave pseudo potential method based on the density functional theory. It was found that F＇ color center can be yielded , while the F color center not. With higher oxygen vacancy concentration in the anatase crystal, the stronger adsorption of photo energy can be obtained. Different type of adsorption spectrum formed under various concentration of oxygen vacancy. The transmitted light caused by F＇ color differs with different concentration of oxygen vacancy in the anatase crystal, and the color observed varied, which was consistent with the result got by defect chemical experiment.
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