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磷掺杂锐钛矿二氧化钛能带结构的从头计算研究

WANG Li-li,LI Yang,LIU Ying,LIU Yue

Journal of Molecular Science（2012）

Cited 24|Views12
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Abstract
用密度泛函方法优化了锐钛矿二氧化钛及其磷掺杂锐钛矿二氧化钛的晶体结构.研究揭示了用超胞模型研究未掺杂和P掺杂锐钛矿TiO2能带结构和态密度的可行性.计算结果对于提高TiO2光催化活性有意义.
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Key words
dope,anatase titania,density functional theory,photo-catalysis
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