Caracterización de la estructura y propiedades del Dióxido de Titanio (TiO₂) en fase Rutilo mediante cálculos DFT y Espectroscopía Raman

Abstract

This work presents a theoretical–experimental study of titanium dioxide (TiO₂), aimed at characterizing its structure and vibrational modes. Ab initio calculations were performed within the framework of Density Functional Theory (DFT), using the Quantum ESPRESSO software package. In parallel, experimental measurements were carried out with a Horiba ExploRA-TM PLUS Raman microscope on a TiO₂ sample to validate the theoretical results. The obtained data showed remarkable agreement. Structurally, the fitting with the Birch–Murnaghan equation reproduced a value close to the bulk modulus reported in the literature. Regarding the vibrational analysis, deviations below 3% were observed between the theoretical frequencies and those measured in the laboratory.