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

Dielectric properties of ultra-thin Si(111), SiO2, and La2O3(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… CONTINUE READING