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| Lu2SiO5晶体电子结构的模拟研究 |
| Study on electronic properties of Lu2SiO5 crystals |
| 投稿时间:2014-08-06 |
| DOI:10.3969/j.issn.1005-5630.2015.02.010 |
| 中文关键词: 第一性原理 电子结构 点缺陷 |
| 英文关键词:first principle electronic structures point defects |
| 基金项目: |
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| 中文摘要: |
| 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400~500 nm之间. |
| 英文摘要: |
| 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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