New discrete method for investigating the response properties in finite electric field

TL;DR

This paper introduces a novel discrete computational method leveraging Berry's phase to accurately determine dielectric and Born effective charge tensors in finite electric fields, maintaining gauge invariance and translational symmetry.

Contribution

The paper presents a new discrete approach that overcomes non-periodicity issues in finite electric field calculations, ensuring gauge invariance and symmetry in tensor computations.

Findings

Accurate calculation of dielectric tensor and Born effective charge tensor in finite electric fields.

Validation of the method through calculations on AlAs and GaAs semiconductors.

Comparison shows improved consistency with experimental data.

Abstract

In this paper we develop a new discrete method for calculating the dielectric tensor and Born effective charge tensor in finite electric field by using Berry's phase and the gauge invariance. We present a new method to overcome non-periodicity of the potential in finite electric field due to the gauge invariance, and construct the dielectric tensor and Born effective charge tensor that satisfy translational symmetry in finite electric field. In order to demonstrate the correctness of this method, we also perform calculations for the semiconductors AlAs and GaAs under the finite electric field to compare with the preceding method and the experiment.