Electronic dielectric constants of insulators by the polarization method

TL;DR

This paper presents a simple, non-perturbative polarization-based method for calculating the electronic dielectric constants of insulators, achieving results comparable to advanced theoretical techniques and experimental data.

Contribution

The authors introduce a straightforward, computationally affordable polarization method for first-principles calculation of dielectric constants in insulators, validated against established theories and experiments.

Findings

Predicted dielectric constants agree within 10% of experimental values.

Method successfully applied to a variety of insulating materials.

Results align well with Density Functional Perturbation Theory.

Abstract

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, PbTiO$_3$, and CaTiO$_3$. The predicted $\einf$'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.