| La1-xCaxMnO3的光学性质 |
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| 引用本文： | 王青,张仁辉,戴剑锋,李强,王军红. La1-xCaxMnO3的光学性质[J]. 兰州理工大学学报, 2012, 38(3): 164-167 |
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| 作者姓名： | 王青 张仁辉 戴剑锋 李强 王军红 |
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| 作者单位： | 1. 兰州理工大学理学院,甘肃兰州 730050;兰州理工大学甘肃省有色金属新材料重点实验室,甘肃兰州730050
2. 兰州理工大学理学院,甘肃兰州,730050 |
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| 基金项目： | 国家自然科学基金，甘肃省高校研究生导师基金 |
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| 摘 要： | 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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| 关 键 词： | La1-xCaxMnO3 光学性质 第一性原理 |
Optical properties of La1-xCax MnO3 |
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| WANG Qing , ZHANG Ren-hui , DAI Jian-feng , LI Qiang , WANG Jun-hong. Optical properties of La1-xCax MnO3[J]. Journal of Lanzhou University of Technology, 2012, 38(3): 164-167 |
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| Authors: | WANG Qing ZHANG Ren-hui DAI Jian-feng LI Qiang WANG Jun-hong |
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| Affiliation: | 1(1.School of Science,Lanzhou Univ.of Tech.,Lanzhou 730050,China;2.State Key Laboratory of Gansu Advanced Nonferrous Metal Materials,Lanzhou Univ.of Tech.,Lanzhou 730050,China) |
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| Abstract: | Perovskite-structural La1-xCaxMnO3 crystal co-doped with La,and Mn was prepared by using sol-gel method.Its structure was characterized with XRD and its function of light degradation of methyl orange was studied.The optical properties of La1-xCaxMnO3(x=0.25,0.5,0.75) was studied by using the method of ultra soft pseudo potential(USP) of plane-wave and GGA+U(generalized gradient approximation plus repulsive energy(U) of the electrons spin opposite with strong correlation in Hubbard model),which was proposed in the primary principle of density functional theory.The result showed that the photo-degradation performance was good and consistent with experimental result. |
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| Keywords: | La1-xCaxMnO3 optical properties primary principle |
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