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La1-xCaxMnO3的光学性质

WANG Qing,ZHANG Ren-hui,DAI Jian-feng,LI Qiang,WANG Jun-hong

Journal of Lanzhou University of Technology（2012）

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Abstract
通过溶胶-凝胶法制备La、Mn共掺杂的具有钙钛矿结构的La0.75Ca0.25MnO3晶体.采用XRD对其结构进行表征,并研究其对甲基橙的光降解作用.采用第一性原理密度泛函理论平面波超软赝势(USP)和GGA+U(其中GGA为广义梯度近似,U为Hubbard模型中自旋相反电子的强关联排斥能)方法对钙钛矿结构La1-xCaxMnO3 (x=0.25,0.50,0.75)的光学性质进行研究,结果表明光降解性质很好,与实验结果相符.
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optical properties
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