DFT Study of Crystalline TiO2 Phase Transitions Applicable in Extreme Environments

Abstract

Crystalline TiO2 has many practical applications as a photocatalytic material. The structures and relative energies of eleven different modifications of bulk structures with TiO2 composition were theoretically investigated in this study. Calculations were performed by the DFT method with LDA-PZ functional as implemented in CRYSTAL17 code. Structural parameters, energy- volume curves and electronic band gaps were calculated and analyzed. This study aimed to gain insight into the electronic structure of various modifications of crystalline pristine TiO2 and their phase transitions especially applicable at extreme pressure and temperature conditions. The information obtained in this study may contribute to future research on the structure and various properties (electronic, mechanical…) of such systems, as well as their potential application in various scientific fields and advanced technology.