Ab initio study of the vibrational properties of crystalline TeO2: The alpha, beta, and gamma phases

TL;DR

This study uses density functional perturbation theory to analyze and compare the vibrational properties of three crystalline phases of tellurium dioxide, providing theoretical spectra that align well with experimental data.

Contribution

It presents the first ab initio calculations of the vibrational spectra for the gamma-TeO2 phase, expanding understanding of tellurium dioxide's structural dynamics.

Findings

Calculated Raman and IR spectra match experimental data

Vibrational spectra of alpha- and beta-TeO2 are explained by TeO2 molecular vibrations

New insights into the vibrational properties of gamma-TeO2

Abstract

Based on density functional perturbation theory, we have studied the vibrational properties of three crystalline phases of tellurium dioxide: paratellurite alpha-TeO2, tellurite beta-TeO2, and the new phase gamma-TeO2, recently identified experimentally. Calculated Raman and IR spectra are in good agreement with available experimental data. The vibrational spectra of alpha- and beta-TeO2 can be interpreted in terms of vibrations of TeO2 molecular units.