Abstract

In the present work, we will study the properties of ZrSiO 4 based on Zircon. We will concentrate on the basic electronic properties [Bands (BS), Density of states (e-DOS) and Density of phonons (p-DOS)], which will be studied using the p-DFT (perturbative Density Functional Theory) through the extension of the pseudo-potential method. Given this, the experimental Raman spectra of the studied system of the structure will be presented for different samples studied of three (3) different groups of one hundred (100) samples of ZrSiO 4 , taken from nature subjected to different external conditions (temperature, pressure, etc). We will study the main experimental wave-number (?) under these characteristics (Zr, Si and O), and they will be compared with the ab-initio study, that will generate concordance between the theoretical and experimental studies. © 2023, The Author(s), under exclusive licence to Springer-Verlag GmbH, DE part of Springer Nature.