氟化石墨烯能带中的对称分类研究

Study of symmetry classification for energy bands in fluorographene

首先基于量子力学的第一性原理的密度泛函理论,精确计算了二维的Chair型氟化石墨烯结构的能带图.然后根据群论相容性的知识分析在特殊点和沿着不同对称线上不同k点的不可约表示的相容性关系,标出了Chair型氟化石墨烯价带和两个最低导带上特殊k点的对称性类别,这些高对称点的简并度以及分裂研究为理解外场作用下的能级分裂情况研究提供了理论基础.

Based on the first principle calculation of the density functional theory, we have accurately calculated the energy band structure of fluorographene. Then for a given point group of crystal structure, the valence bands and two lowest conduction bands are classified by symmetry according to compatibillity relation between the irreducible representations at the special points and those along the various lines of symmetry meeting at that point. Studying on the degeneracy of high symmetry point can provide a theoretical basis for the future study of energy structured split- ting deduced by the external field.