| 基于第一性原理计算ReB2的点阵动力学 |
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| 引用本文： | 汪月琴,严少平.基于第一性原理计算ReB2的点阵动力学[J].安徽理工大学学报(自然科学版),2011(3):6-8,39. |
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| 作者姓名： | 汪月琴 严少平 |
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| 作者单位： | 安徽理工大学理学院; |
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| 基金项目： | 国家自然科学基金资助项目(50731160010); 安徽省自然科学基金资助项目(KJ2011Z113) |
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| 摘 要： | 为了研究新型超硬材料ReB2的低温超导特性,利用基于密度泛函理论平面波赝势法的第一性原理计算,研究了过渡金属化合物ReB2的点阵动力学性质,并分析了不同原子对电声耦合作用的贡献.计算结果表明,对于相同原子振动模式的频率,沿c方向振动的频率总是大于在a-b平面内振动的频率.轻原子B对电声耦合作用的贡献最大,而总的电声耦合...
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| 关 键 词： | ReB2 第一性原理 点阵动力学 电声耦合超导体 |
Calculations of ReB_2 Lattice Dynamics Based on First-principles |
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| WANG Yue-qin,YAN Shao-ping.Calculations of ReB_2 Lattice Dynamics Based on First-principles[J].Journal of Anhui University of Science and Technology:Natural Science,2011(3):6-8,39. |
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| Authors: | WANG Yue-qin YAN Shao-ping |
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| Institution: | WANG Yue-qin,YAN Shao-ping(School of Science,Anhui University of Science and Technology,Huainan Anhui 232001,China) |
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| Abstract: | In order to study the low-temperature superconducting properties of new type of superhard materials ReB2,the first-principles plane-wave pseudopotential calculations based on the density functional theory was used to study the lattice dynamics of transitional metal compounds ReB2,and the contribution to electron-phonon coupling(EPC) interaction of different atom was analyzed.The results showed that the frequency of atom vibrates along c axis always larger than the one within the basal a-b plane for similar ... |
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| Keywords: | ReB2 first-principles lattice dynamics electron-phonon coupling superconductor |
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