| 基于第一性原理计算OsB_2的点阵动力学 |
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| 引用本文： | 汪月琴,孟影,严少平,邵继红.基于第一性原理计算OsB_2的点阵动力学[J].安徽大学学报(自然科学版),2011(3). |
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| 作者姓名： | 汪月琴 孟影 严少平 邵继红 |
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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); 安徽理工大学教学研究基金资助项目(2010JYXM057) |
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| 摘 要： | 利用基于密度泛函理论平面波赝势法的第一性原理计算,研究过渡金属化合物OsB2的点阵动力学.结果表明所有的带心光学声子模对应的原子都沿c轴方向振动,低频拉曼活性模式由重原子Os运动产生,重原子Os对电声耦合作用的贡献最大,而总的电声耦合作用较弱,说明OsB2是弱的电声耦合超导体.
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| 关 键 词： | OsB2 第一性原理 点阵动力学 电声耦合超导体 |
Lattice dynamics of OsB_2 from first-principles calculation |
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| WANG Yue-qin,MENG Ying,YAN Shao-ping,SHAO Ji-hong.Lattice dynamics of OsB_2 from first-principles calculation[J].Journal of Anhui University(Natural Sciences),2011(3). |
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| Authors: | WANG Yue-qin MENG Ying YAN Shao-ping SHAO Ji-hong |
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| Institution: | WANG Yue-qin,MENG Ying,YAN Shao-ping,SHAO Ji-hong (Department of Mathematics and Physics,Anhui University of Science and Technology,Huainan 232001,China) |
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| Abstract: | By the first principles plane-wave pseudopotential calculations based on the density functional theory,we studied the lattice dynamics of transition metal compounds OsB2.The results showed that all these atoms corresponding to zone-center optical phonon modes vibrated along the c axis.The Raman-active modes within low frequencies were contributed by the motion of heavy Os atoms.The heavy Os atoms played the most important role in electron-phonon coupling(EPC) interaction,while the total EPC interaction was ... |
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| Keywords: | OsB2 first-principles lattice dynamics electron-phonon coupling superconductor |
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