First-principles evaluations of dielectric properties from nano-scale points of view

摘要

Dielectric properties of ultra-thin Si(111), SiO_2, and La_2O_3(0001) films have been investigated using two methods, Internal Field method and Dipole Moment method, on the basis of the first-principles ground-states calculations in external electrostatic fields. With increasing thickness of the Si(111) film, the optical dielectric constant evaluated at the center of the slab converges to the experimental bulk dielectric constant, while the energy gap of the slabs is still larger than that of corresponding bulk. On the other hand, both the optical and the static dielectric constants of B-SiO_2(0001) films hardly depend on the film thickness and the spatial variation of the local dielectric constant is also very small. It has been found that both the surface effect and the quantum confinement effect are small on ultra-thin B-SiO_2(0001) films. Further, it has been revealed that ultra-thin La_2O_3(0001) film having a thickness of 1.1 nm possesses a large value of the static dielectric constant (29.2) equivalent to that of bulk.