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《Materials Review》 2011-S1
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First-principle Calculation of Anatase TiO_2 by Nd-doping

LI Lin,YAO Lanfang,WANG Shuo,XU Ruiqing,TIAN Linlin,FANG Xueling (College of Science,University of Shanghai for Science and Technology,Shanghai 200093)  
Using first-principle calculations based on density function theory(DFT),the geometry,band structure and electronic density of states of Nd-doped anatase titanium dioxide(Nd/Ti02) have been studied at plane wave ultra-soft pseudo-potential(PWPP).It shows that Nd-doped anatase titanium dioxide may lead to the narrowing of the band gap in Nd/TiO_2 and enhance the photocatalytic activity of TiO_2 with the doping of Nd.
【Fund】: 上海市研究生创新项目基金(JWCXSL1002);; 上海市教育委员会科研创新项目基金(08YZ97)
【CateGory Index】: O481
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