| Nb2N3的力学和电子性质的第一性原理 |
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| 引用本文： | 祝颖,徐丹,李全军,陈洪斌.Nb2N3的力学和电子性质的第一性原理[J].吉林大学学报(理学版),2012,50(1):118-121. |
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| 作者姓名： | 祝颖 徐丹 李全军 陈洪斌 |
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| 作者单位： | 1. 吉林医药学院 公共卫生院, 吉林 吉林 132013,2. 吉林大学 超硬材料国家重点实验室, 长春 130012 |
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| 基金项目： | 国家自然科学基金青年基金(批准号:11004075) |
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| 摘 要： | 采用基于密度泛函理论的第一性原理方法研究Nb2N3的晶体结构、 力学、 晶格动力学和电子性质. 结果表明: Nb2N3常压下具有正交η-Ta2N3结构, 其弹性常数满足波恩-黄昆判据, 且晶格动力学稳定; Nb2N3具有较大的体弹性模量（304 GPa）和硬度（19.3 GPa）, 由于Nb 4d-轨道与N 2p-轨道杂化形成三维Nb\|N共价键, 因此Nb2N3为离子性较强的半导体材料.
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| 关 键 词： | 氮化铌 硬质材料 高压物理 |
| 收稿时间： | 2011-03-17 |
A First\|Principles of Elastic and Electronic Properties of Nb2N3 |
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| ZHU Ying,XU Dan,LI Quan-jun,CHEN Hong-bin.A First\|Principles of Elastic and Electronic Properties of Nb2N3[J].Journal of Jilin University: Sci Ed,2012,50(1):118-121. |
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| Authors: | ZHU Ying XU Dan LI Quan-jun CHEN Hong-bin |
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| Institution: | 1. Department of Public Health, Jilin Medical College, Jilin 132013, Jilin Province, China;2. State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012, China |
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| Abstract: | The crystal structure,dynamics,lattice dynamics,and electronic properties of Nb2N3 were studied by means of first-principles method of the density functional theory.The results show that Nb2N3 has orthogonal η-Ta2N3 structure at normal pressure,the elastic constants of this structure meet the Bonn-Huangkun criterion,and its lattice is dynamics stable.Nb2N3 has large bulk modulus(304 GPa) and hardness(19.3 GPa).Because of the hybridization of 4d orbital of Nb and 2p orbital of N forming three-dimensional Nb-N covalent bonds,Nb2N3 is ionic semiconductor materials. |
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| Keywords: | niobium nitride hard material high pressure physics |
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