Agreement of classical Kubo theory with the infrared dispersion curves $n(\omega)$ of ionic crystals

TL;DR

This study compares classical molecular dynamics simulations with experimental infrared dispersion data of ionic crystals, showing that classical ion motion accurately reproduces observed optical properties at room temperature.

Contribution

It demonstrates that classical approximations within Green--Kubo theory effectively model the infrared dispersion curves of ionic crystals, validating the classical regime assumption.

Findings

The MD simulations match experimental data well across the infrared spectrum.

Classical ion motion suffices to explain optical properties at room temperature.

The results support the classical regime of ionic motion in ionic crystals.

Abstract

The theoretical dispersion curves $n(\omega)$ (refractive index versus frequency) of ionic crystals in the infrared domain are expressed, within the Green--Kubo theory, in terms of a time correlation function involving the motion of the ions only. The aim of this paper is to investigate how well the experimental data are reproduced by a classical approximation of the theory, in which the time correlation functions are expressed in terms of the ions orbits. We report the results of molecular dynamics (MD) simulations for the ions motions of a LiF lattice of 4096 ions at room temperature. The theoretical curves thus obtained are in surprisingly good agreement with the experimental data, essentially over the whole infrared domain. This shows that at room temperature the motion of the ions develops essentially in a classical regime.