| Ca3Sc2Si3O12:Ce3+的第一性原理研究 |
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| 引用本文： | 丁文,闻军,程军,宁利新,黄玉成,段昌奎,尹民.Ca3Sc2Si3O12:Ce3+的第一性原理研究[J].化学物理学报,2015,28(2):150-154. |
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| 作者姓名： | 丁文 闻军 程军 宁利新 黄玉成 段昌奎 尹民 |
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| 作者单位： | Department of Physics, University of Science and Technology of China, Hefei 230026, China,School of Physics and Electronic Engineering, Anqing Normal University, Anqing 246011, China,Department of Physics, University of Science and Technology of China, Hefei 230026, China,Center for Nano Science and Technology, Department of Physics, Anhui Normal University, Wuhu 241000, China,Center for Nano Science and Technology, Department of Physics, Anhui Normal University, Wuhu 241000, China,Department of Physics, University of Science and Technology of China, Hefei 230026, China,Department of Physics, University of Science and Technology of China, Hefei 230026, China |
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| 摘 要： | 对Ca3Sc2Si3O12:Ce3+共掺杂N3-、Sc3+、Mn2+、Mg2+和Na+进行第一性原理计算，研究不同的电荷补偿对发光中心Ce3+的影响．首先利用密度泛函理论构建超晶胞模型对Ce3+周围的局部结构进行了优化，然后通过CASSCF/CASPT2 RASSI-SO计算得到Ce3+的4f→5d跃迁能量．计算数据与实验光谱相吻合．实验光谱中的一个未知峰值理论分析确认是Sc3+替代Si4+导致的．
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| 关 键 词： | Ca3Sc2Si3O12:Ce3+ 4f→5d跃迁 第一性原理计算 电荷补偿 激发光谱 |
| 收稿时间： | 2014/11/2 0:00:00 |
First Principles Study of Ca3Sc2Si3O12:Ce3+ Phosphors |
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| Wen Ding,Jun Wen,Jun Cheng,Li-xin Ning,Yu-cheng Huang,Chang-kui Duan and Min Yin.First Principles Study of Ca3Sc2Si3O12:Ce3+ Phosphors[J].Chinese Journal of Chemical Physics,2015,28(2):150-154. |
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| Authors: | Wen Ding Jun Wen Jun Cheng Li-xin Ning Yu-cheng Huang Chang-kui Duan and Min Yin |
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| Institution: | Department of Physics, University of Science and Technology of China, Hefei 230026, China,School of Physics and Electronic Engineering, Anqing Normal University, Anqing 246011, China,Department of Physics, University of Science and Technology of China, Hefei 230026, China,Center for Nano Science and Technology, Department of Physics, Anhui Normal University, Wuhu 241000, China,Center for Nano Science and Technology, Department of Physics, Anhui Normal University, Wuhu 241000, China,Department of Physics, University of Science and Technology of China, Hefei 230026, China and Department of Physics, University of Science and Technology of China, Hefei 230026, China |
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