Dynamical, dielectric, and elastic properties of GeTe

TL;DR

This paper uses first-principles calculations to comprehensively analyze the dynamical, dielectric, and elastic properties of GeTe, providing detailed insights into its ferroelectric behavior and comparing results with existing data.

Contribution

It offers a detailed first-principles study of GeTe's properties, including phonon dispersion, dielectric tensors, and elastic constants, filling gaps in theoretical and experimental understanding.

Findings

Calculated phonon dispersion curves match experimental data.

Electronic and dielectric properties are characterized in detail.

Comparison with similar ferroelectric materials highlights unique features.

Abstract

The dynamical, dielectric and elastic properties of GeTe, a ferroelectric material in its low temperature rhombohedral phase, have been investigated using first-principles density functional theory. We report the electronic energy bands, phonon dispersion curves, electronic and low frequency dielectric tensors, infra-red reflectivity, Born effective charges, elastic and piezoelectric tensors and compare them with the existing theoretical and experimental results, as well as with similar quantities available for other ferroelectric materials, when appropriate.