| LiN3高压下结构稳定性和电子结构的理论研究 |
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| 引用本文： | 闫安英,吴双. LiN3高压下结构稳定性和电子结构的理论研究[J]. 西南民族学院学报(自然科学版), 2013, 0(6): 931-936 |
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| 作者姓名： | 闫安英 吴双 |
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| 作者单位： | 西南民族大学电气信息工程学院,四川成都610041 |
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| 基金项目： | 西南民族大学中央高校基本科研业务费专项资金资助（NO.11NZYBS02）. |
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| 摘 要： | 采用基于密度泛函理论的第一性原理研究方法对LiN3在高压下的结构稳定性和电子结构进行了研究.对结构稳定性的研究表明在60 GPa的压力范围内C2/m结构的LiN3能始终保持稳定,与实验研究结果间取得了很好的一致.此外,对压力下电子结构的分析表明随着压力的增大LiN3的带隙宽度有明显的减小,可能发生从绝缘体到半导体的电子结构的转变.
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| 关 键 词： | 第一性原理 高压 结构稳定性 电子结构 |
Theoretical study on structural stability and electronic structures of LiN3 at high pressure |
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| YAN An-ying,WU Shuang. Theoretical study on structural stability and electronic structures of LiN3 at high pressure[J]. Journal of Southwest Nationalities College(Natural Science Edition), 2013, 0(6): 931-936 |
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| Authors: | YAN An-ying WU Shuang |
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| Affiliation: | (School of Electric and Intbrmation Engineering, Southwest University tbr Nationalities, Chengdu 610041, P.R.C.) |
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| Abstract: | The structural stabilities and electronic structures of LiN3 at high pressure are investigated by using the first-principle plane-wave method with the pseudopotential. The calculated results about the structural stability show that the C2/m is the stable structure at ambient pressure and remains stable up to 60 GPa, which agrees well with the experimental results. Moreover, the electronic structures of the C2/m LiN3 under pressure are disscussed, the results demonstrate that the band gap of LiN3 trends to narrow with increasing pressure. This means that an insulator to semi-conductor electronic transition may occur at high pressure for C2/m LiNt. |
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| Keywords: | first-principle calculation high pressure： structural stability： electronic structure |
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