| Lu2SiO5晶体电子结构的模拟研究 |
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| 引用本文： | 夏贯芳,刘廷禹,严非男,陈俊.Lu2SiO5晶体电子结构的模拟研究[J].光学仪器,2015,37(2):138-141. |
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| 作者姓名： | 夏贯芳 刘廷禹 严非男 陈俊 |
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| 作者单位： | 上海理工大学理学院,上海,200093 |
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| 摘 要： | 基于密度泛函理论,GGA-PBE交换相关势研究了含氧空位和氧填隙的Lu2SiO5(LSO)晶体的电子结构。详细讨论电子态密度,分析了含氧空位的LGO晶体的电子态密度,结果显示,在禁带中出现了一个新的态密度分布,VO5能产生一个吸收带,该吸收带位于400~500nm之间。
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| 关 键 词： | 第一性原理 电子结构 点缺陷 |
| 收稿时间： | 8/6/2014 12:00:00 AM |
Study on electronic properties of Lu2SiO5 crystals |
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| XIA Guanfang,LIU Tingyu,YAN Feinan and CHEN Jun.Study on electronic properties of Lu2SiO5 crystals[J].Optical Instruments,2015,37(2):138-141. |
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| Authors: | XIA Guanfang LIU Tingyu YAN Feinan and CHEN Jun |
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| Affiliation: | School of Science, University of Shanghai for Science and Technology, Shanghai 200093, China;School of Science, University of Shanghai for Science and Technology, Shanghai 200093, China;School of Science, University of Shanghai for Science and Technology, Shanghai 200093, China;School of Science, University of Shanghai for Science and Technology, Shanghai 200093, China |
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| Abstract: | Electronic properties of Lu2SiO5 crystals with oxygen vacancy and oxygen interstitial were investigated using the density functional theory with the generalized gradient approximation with Perdew-Burke-Ernzerhof(GGA-PBE). The electronic density of states is described in detail. The electronic density of states with oxygen vacancy is analyzed. The results show that oxygen vacancy can induce extra states in the band gap. VO5 can bring a new absorption band which is fit well with the 400~500 nm absorption band. |
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| Keywords: | first principle electronic structures point defects |
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