基于第一性原理计算ReB_2的点阵动力学  

Calculations of ReB_2 Lattice Dynamics Based on First-principles

作　　者：汪月琴[1] 严少平[1] 

机构地区：[1]安徽理工大学理学院,安徽淮南232001

出　　处：《安徽理工大学学报（自然科学版）》2011年第3期6-8,39,共4页Journal of Anhui University of Science and Technology:Natural Science

基　　金：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)

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,而总的电声耦合作用较弱,说明ReB2是弱的电声耦合超导体。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 types of atom vibration.The light B atoms played the most important role in EPC interaction,while the total EPC interaction was weak,which indicates that ReB2 is a weak EPC superconductor.

关 键 词：ReB2 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]