Electronic dielectric constants of insulators calculated by the polarization method (original) (raw)

We discuss a non-perturbative, technically straightforward, easy-to-use, and computationally affordable method, based on polarization theory, for the calculation of the electronic dielectric constant of insulating solids at the first principles level. We apply the method to GaAs, AlAs, InN, SiC, ZnO, GaN, AlN, BeO, LiF, PbTiO3, and CaTiO3. The predicted ε ∞ 's agree well with those given by Density Functional Perturbation Theory (the reference theoretical treatment), and they are generally within less than 10 % of experiment. 77.22.Ej,77.22.Ch,77.84.Bw,77.84.Dy