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β-Si3N4电子结构和红外和拉曼频率的第一性原理研究

朱应涛 杨传路 王美山 董永绵

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β-Si3N4电子结构和红外和拉曼频率的第一性原理研究

朱应涛, 杨传路, 王美山, 董永绵

First-principles calculations on the electrical structures and vibration frequencies of β-Si3N4

Zhu Ying-Tao, Yang Chuan-Lu, Wang Mei-Shan, Dong Yong-Mian
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  • 分别用PW91,B3LYP两种密度泛函方法和全电子高斯基组对β-Si3N4的几何结构进行全优化(包括晶格参数和原子坐标),结果和实验值符合良好. 同时计算了能带结构和态密度.在此基础上分别用上述两种方法计算了Γ点拉曼振动频率,并按对称性进行分类,将得到的11种拉曼活性模式的频率值与实验值以及其他文献值进行了比较,进一步确定了Ag模式为中等频率,值约459cm-1. 计算结果表明
    Both unit cell parameters and fractional atomic coordinates of β-Si3N4 have been fully relaxed using Crysta106 program that adopts all-electron gauss-type basis sets and the density functional theory (PW91 and B3LYP). The geometrically optimized results are in excellent agreement with experiment. The band structure and density of states are also calculated. Based on the optimized geometries, the vibration frequencies have been calculated at Γ point using PW91 and B3LYP method with symmetry assignment. The 11 Raman mode frequencies are compared with experiment and other theoretical results, and the missing Ag mode frequency is assigned to 459cm-1. The present calculation shows that the results of B3LYP are better than those of PW91 In the intermediate and low-frequency region, the largest differences from experimental results are 2 and 17cm-1, while in the high-frequency region the largest differences are 16 and 35cm-1 respectively. For IR frequencies, the symmetries of the experimental data are assigned by comparing them with the present theoretical results.
    • 基金项目: 国家自然科学基金(批准号:10674114)资助的课题.
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  • 文章访问数:  6553
  • PDF下载量:  996
  • 被引次数: 0
出版历程
  • 收稿日期:  2007-04-24
  • 修回日期:  2007-07-18
  • 刊出日期:  2008-01-05

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