| 压力对NiO晶体结构及电子结构影响的理论研究 |
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| 引用本文： | 张飞鹏,杨欢,张忻,路清梅,张久兴.压力对NiO晶体结构及电子结构影响的理论研究[J].量子电子学报,2015,32(6):751-758. |
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| 作者姓名： | 张飞鹏 杨欢 张忻 路清梅 张久兴 |
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| 作者单位： | 1. 河南城建学院数理学院，平顶山 467036； 2. 河南城建学院土木工程学院，平顶山 467036； 3. 北京工业大学材料科学与工程学院，新型功能材料教育部重点实验室，北京 100124 |
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| 基金项目： | 国家自然科学基金（51201037），北京市自然科学基金（2122020），河南省科技计划（132300410071）和“青年骨干教师”项目资助 |
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| 摘 要： | 采用密度泛函理论的方法研究了不同压力条件下立方结构NiO氧化物的晶格结构、稳定性和电子结构。计算结果表明，NiO氧化物的晶格参数逐渐减小，键长变小，对称性保持不变；体系费米能先降低后增加；零压力下其存在着0.46eV的间接带隙，费米能级附近的状态密度较低，随着外压力的增加，带隙先减小再增大，费米能级附近的态密度先增大再减小。分析结果表明，随着外压力的增加，NiO氧化物价带顶附近的载流子有效质量先增大再减小；导带底的载流子有效质量均较小。外界加力还改变了NiO体系的电子分布情况。
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| 关 键 词： | NiO 压力效应 电子结构 |
| 收稿时间： | 2015-01-05 |
| 修稿时间： | 2015-02-11 |
Theoretical Investigation of Effects of Pressure on Crystal Structure and Electronic Structure of NiO |
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| ZHANG Fei-peng,YANG Huan,Zhang Xin,Lu Qing-mei,Zhang Jiu-xing.Theoretical Investigation of Effects of Pressure on Crystal Structure and Electronic Structure of NiO[J].Chinese Journal of Quantum Electronics,2015,32(6):751-758. |
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| Authors: | ZHANG Fei-peng YANG Huan Zhang Xin Lu Qing-mei Zhang Jiu-xing |
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| Affiliation: | 1. Institute of Physics, Henan University of Urban Construction, Pingdingshan, 467036, China; 2. School of Civil Engineering, Henan University of Urban Construction, Pingdingshan, 467036, China; 3. Key Laboratory of Advanced Functional Materials, Chinese Ministry of Education, College of Materials Science and Engineering, Beijing University of Technology, Beijing, 100124, China |
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| Abstract: | The electronic structure, stability as well as the electronic state of the NiO oxide at different exotic pressures have been investigated by the density functional theory calculations method. The results show that the lattice parameters of NiO are decreased and the bond length are decreased along with increasing the exotic pressure. The symmetry of the NiO remains unchanged. The Fermi level is decreased and then increased by increasing the exotic pressure. There is a 0.46eV indirect band gap of the parent NiO, the density of states near the Fermi level is low. The band gap is firstly decreased and then increased by increasing the exotic pressure, the density of states near Femi level is increased and then decreased by increasing the exotic pressure. The analyzing results have indicated that the effective mass of the carriers can be enhanced firstly and then depressed by increasing the exotic pressure, the effective mass of the carriers above the Fermi level is light at different exotic pressures. The distribution of the electrons can be modulated by altering the exotic pressure. |
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| Keywords: | NiO pressure effects electronic structures |
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