基于第一性原理计算OsB_2的点阵动力学  

Lattice dynamics of OsB_2 from first-principles calculation

作　　者：汪月琴[1] 孟影[1] 严少平[1] 邵继红[1] 

机构地区：[1]安徽理工大学理学院,安徽淮南232001

出　　处：《安徽大学学报（自然科学版）》2011年第3期48-52,共5页Journal of Anhui University(Natural Science Edition)

基　　金：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)

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.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 weak,indicating that OsB2 was a weak EPC superconductor.

关 键 词：OsB2 第一性原理 点阵动力学 电声耦合超导体 

分 类 号：O511.4[理学—低温物理]