| 六方氮化钼电子结构的第一性原理研究 |
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| 引用本文： | 尉靖,戴柏青,杨路清.六方氮化钼电子结构的第一性原理研究[J].哈尔滨师范大学自然科学学报,2007,23(4):69-71. |
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| 作者姓名： | 尉靖 戴柏青 杨路清 |
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| 作者单位： | 哈尔滨师范大学;哈尔滨理工大学 |
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| 摘 要： | 基于密度泛函理论的第一性原理方法,采用vasp计算程序包,计算六方氮化钼的晶胞参数,在此基础上计算它的能带结构、总态密度和局域态密度,分析了六方氮化钼的电子结构,并阐明了其具有高导电性的原因.
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| 关 键 词： | 六方MoN 能带结构 态密度 |
| 修稿时间： | 2007年4月2日 |
FIRST- PRINCIPLE STUDIES OF THE ELECTRONIC STRUCTURE IN HEXAGONAL MoN |
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| Yu Jing,Dai Baiqing,Yang Luqing.FIRST- PRINCIPLE STUDIES OF THE ELECTRONIC STRUCTURE IN HEXAGONAL MoN[J].Natural Science Journal of Harbin Normal University,2007,23(4):69-71. |
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| Authors: | Yu Jing Dai Baiqing Yang Luqing |
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| Institution: | Yu Jing Dai Baiqing(Harbin Normal University) Yang Luqing(Harbin University of Science and Technology) |
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| Abstract: | Based on the first-principles of density functional theory and using Vienna Abinitio Simulation package,the lattice parameters of hexagonal MoN was calculated. Then,the calculations for band structrue,the total electronic density of states,and the local density of states were carried out at the optimized lattice parameters.According to the calculated results,the electronic properties of hexagonal MoN was discussed. |
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| Keywords: | Hexagonal MoN Band structure Density of states |
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