| 含氧空位SrTiO3晶体电子结构研究 |
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| 引用本文： | 杨晨星,刘廷禹,程志君,甘海秀.含氧空位SrTiO3晶体电子结构研究[J].人工晶体学报,2012,41(1):232-237. |
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| 作者姓名： | 杨晨星 刘廷禹 程志君 甘海秀 |
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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： | 运用CRYSTAL-09软件计算得到了完整和含氧空位的SrTiO3晶体的电子态密度分布、能带结构和电荷密度分布。本文先通过分析完整SrTiO3晶体的电子结构,确定晶体化学键的组成。通过分析含氧空位的SrTiO3晶体的电子结构,发现禁带中出现一条新的缺陷带,缺陷带属于Σ轨道。通过缺陷能级的分析,结果表明SrTiO3晶体中2.4 eV的发光带可能是由Σ*-Σ之间的跃迁产生。
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| 关 键 词： | SrTiO3晶体 氧空位 发光带 |
Study on the Electronic Structure of SrTiO3 with Oxygen Vacancy |
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| YANG Chen-xing
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LIU Ting-yu
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CHENG Zhi-jun
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GAN Hai-xiu.Study on the Electronic Structure of SrTiO3 with Oxygen Vacancy[J].Journal of Synthetic Crystals,2012,41(1):232-237. |
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| Authors: | YANG Chen-xing LIU Ting-yu CHENG Zhi-jun GAN Hai-xiu |
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| Institution: | (College of Science,University of Shanghai for Science and Technology,Shanghai 200093,China) (Received 9 October 2011,accepted 30 November 2011) |
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| Abstract: | The density of states,energy bands and electron densities of both the perfect and defective(with oxygen vacancies) SrTiO3 crystal have been studied using CRYSTAL-09 code.First of all,the types of chemical bond for the perfect SrTiO3 crystal were obtained by analyzing its electronic structures.It could be seen from the electronic structures of the SrTiO3 crystal with oxygen vacancies that a new defect band occurs in the forbidden band,which belongs to the Σ orbital.The 2.4 eV luminescence band might be caused by the electron transition from Σ orbital to Σ* orbital. |
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| Keywords: | SrTiO3 crystal oxygen vacancy luminescence band |
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