First-principles calculations of dielectric constants of C_(20) bulk using Wannier functions

摘要

The polarization and dielectric constants of the C_(20) bulk are evaluated from the shifting of Wannier-function centers by applying external electric fields. The observed structural anisotropy of dielectric constants is due to the different amount of the shifts of electrons in C-C bonds and C = C bonds under the electric field. The dielectric constant becomes largest in the case of applying the electric field in parallel to the C = C bond axis.