| 铕掺杂氧化钇的密度泛函第一性原理研究 |
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| 引用本文： | 熊晓玲,杨玉青,雷轶松,邹宇,王虎,展长勇,伍建春.铕掺杂氧化钇的密度泛函第一性原理研究[J].四川大学学报(自然科学版),2018,55(1):0159-0164. |
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| 作者姓名： | 熊晓玲 杨玉青 雷轶松 邹宇 王虎 展长勇 伍建春 |
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| 作者单位： | 中国工程物理研究院核物理与化学研究所,中国工程物理研究院核物理与化学研究所,中国工程物理研究院核物理与化学研究所,四川大学原子核科学技术研究所教育部辐射物理与技术重点实验室,中国科学院上海光学精密机械研究所强激光材料重点实验室,四川大学原子核科学技术研究所教育部辐射物理与技术重点实验室,四川大学原子核科学技术研究所教育部辐射物理与技术重点实验室 |
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| 摘 要： | 基于第一性原理密度泛函,开展了氧化钇(Y_2O_3)的晶体结构和电子性质的计算研究,对比实验结果验证了计算方法的可行性.通过超元胞模型的密度泛函计算,探究了氧化钇主要本征点缺陷和不同格点阳离子铕(Eu)取代掺杂的形成能.结果表明,富氧条件有利于Eu杂质原子掺入氧化钇晶格,低费米能条件下,Eu原子易于取代周围6个O原子具有中心反演对称性的钇原子;在高费米能条件下,杂质原子对两种格点钇原子取代几率相等.本研究对于提升Eu掺杂氧化钇的发光效率具有一定的指导意义.
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| 关 键 词： | 缺陷 氧化钇 铕 密度泛函 |
| 收稿时间： | 2016/4/29 0:00:00 |
| 修稿时间： | 2016/6/19 0:00:00 |
Study of Eu-doped yittria by density functional theory calculations |
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| XIONG Xiao-Ling,YANG Yu-Qing,LEI Yi-Song,Zou Yu,WANG Hu,ZHAN Chang-Yong and WU Jian-Chun.Study of Eu-doped yittria by density functional theory calculations[J].Journal of Sichuan University (Natural Science Edition),2018,55(1):0159-0164. |
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| Authors: | XIONG Xiao-Ling YANG Yu-Qing LEI Yi-Song Zou Yu WANG Hu ZHAN Chang-Yong and WU Jian-Chun |
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| Institution: | Institute of Nuclear Chemistry and Physics, China Academy of Engineering Physics, Sichuan Mianyang,Institute of Nuclear Chemistry and Physics, China Academy of Engineering Physics, Sichuan Mianyang,Key Laboratory of Radiation Physics and Technology of Education Ministry, Institute of Nuclear Science and Technology, Sichuan University,,Key Laboratory of Radiation Physics and Technology of Education Ministry, Institute of Nuclear Science and Technology, Sichuan University,Key Laboratory of Radiation Physics and Technology of Education Ministry, Institute of Nuclear Science and Technology, Sichuan University |
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| Abstract: | The structural and electronic properties of yittria are studied by density functional theory calculations. The results agree well with the experimental ones. Based on the supercell method, the intrinsic and Eu-doped defects are investigated. Analyzing the formation energies of various defects, we find that the Eu atom substitutes for the cations more easily under the O-rich condition. The b-site as an inversion center is preferred with the lower Fermi energy, while the probability of the d-site with lower symmetry is equal to that of b-site. The results are instructive to improve the luminous efficiency. |
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| Keywords: | Defect Yittria Eu Density functional theory |
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