| LuI3 闪烁晶体的第一性原理研究 |
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| 引用本文： | 邓娇娇,刘波,顾牡. LuI3 闪烁晶体的第一性原理研究[J]. 物理学报, 2013, 62(6): 63101-063101. DOI: 10.7498/aps.62.063101 |
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| 作者姓名： | 邓娇娇 刘波 顾牡 |
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| 作者单位： | 同济大学 物理系, 上海市特殊人工微结构材料与技术重点实验室, 上海 200092 |
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| 基金项目： | 国家自然科学基金(批准号: 11179019, 11044011, 91022002)、上海市自然科学基金(批准号: 11ZR1440500)、上海市教委科技创新项目(批准号: 11ZZ29)和中央高校基本科研业务费专项资金资助的课题. |
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| 摘 要： | 采用基于第一性原理的赝势和平面波方法计算了新型闪烁晶体基质材料 LuI3的结构特性和电子特性. 计算结果表明: -4.4 eV附近有一个宽度约为0.2 eV的窄带, 主要是Lu的4f态; -3.55–0 eV之间的态组成了价带, 这主要是I的5p态; 2.44–12.35 eV之间的态组成了LuI3的导带, 这主要来源于Lu的5d态, 其中还含有少量的Lu的6s态的贡献. 在-3.46 eV处, Lu的6s态、4f态和I的5p态同时出现了尖峰, 说明相邻的Lu原子的6s态, 4f态与I原子的5p态之间的相互作用强, 出现了杂化峰. 估算出LuI3晶体的理论光产额约为100000 ph/MeV, 主要得益于LuI3合适的带隙和能带结构.关键词：3')" href="#">LuI3第一性原理电子结构
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| 关 键 词： | LuI3 第一性原理 电子结构 |
| 收稿时间： | 2012-09-29 |
First-principles study of LuI3 scintillator |
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| Deng Jiao-Jiao,Liu Bo,Gu Mu. First-principles study of LuI3 scintillator[J]. Acta Physica Sinica, 2013, 62(6): 63101-063101. DOI: 10.7498/aps.62.063101 |
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| Authors: | Deng Jiao-Jiao Liu Bo Gu Mu |
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| Affiliation: | Shanghai Key Laboratory of Special Artificial Microstructure Materials and Technology, Department of Physics, Tongji University, Shanghai 200092, China |
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| Abstract: | We use first-principles calculation with pseudo-potential and plane wave method to study the electronic structure of LuI3. Exchange and correlation are treated in the local density approximation based on the density functional theory. The results show that the narrow bands with a width of about 0.2 eV near -4.4 eV are dominated by the 4f bands of Lu. Valence bands are located between -3.55 eV and 0 eV and mainly from p bands of I. Conduction bands are located between 2.44 eV and 12.35 eV and mainly from d bands of Lu, as well as from s bands of Lu. The peaks which appear at -3.46 eV of the s states of Lu, f states of Lu and p states of I show the strong interaction between the Lu and I. |
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| Keywords: | LuI3 first-principles electronic structure |
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