The construction of a reliable potential for GeO2 from first-principles

TL;DR

This paper develops a first-principles-based potential for GeO2 that accurately reproduces structural, dynamical, vibrational, and infrared properties, including polarization effects, with high precision and good agreement with experiments.

Contribution

The paper introduces a new reliable potential for GeO2 derived from first-principles, incorporating dipole polarization effects for improved accuracy.

Findings

Accurately reproduces structural, dynamical, and vibrational properties of GeO2.

Achieves excellent agreement with experimental infrared spectra.

Demonstrates advantages over simpler pair-additive potentials.

Abstract

The construction of a reliable potential for GeO2, from first-principles, is described. The obtained potential, which includes dipole polarization effects, is able to reproduce all the studied properties (structural, dynamical and vibrational) to a high degree of precision with a single set of parameters. In particular, the infrared spectrum was obtained with the expression proposed for the dielectric function of polarizable ionic solutions by Weis et al. [J.M. Caillol, D. Levesque and J.J. Weis, J. Chem. Phys. 91, 5544 (1989)]. The agreement with the experimental spectrum is very good, with three main bands that are associated to tetrahedral modes of the GeO2 network. Finally, we give a comparison with a simpler pair-additive potential.