Polarization-based calculation of the dielectric tensor of polar crystals

TL;DR

This paper introduces a new ab initio method for calculating the dielectric tensor of polar crystals, demonstrated on wurtzite III-V nitrides, advancing computational materials science.

Contribution

It presents a novel calculation approach based on modern dielectric polarization theory, applied to specific polar crystals for the first time.

Findings

First ab initio dielectric constants for AlN, GaN, InN

Method based on modern polarization theory

Potential for broader application in materials science

Abstract

We present a novel method for the calculation of the static and electronic dielectric tensor of polar insulating crystals based on concepts from the modern theory of dielectric polarization. As an application, we present the first ab initio calculation of the dielectric constants in the wurtzite III-V nitrides AlN, GaN, and InN.