Prediction of New Crystal of Titanium Oxides and Property Calculations Using Structure Prediction Software and First-Principles Theory

The crystal structure prediction software CBD-GM, based on the Bayesian optimization algorithm combined with deep learning, was used to predict the crystal structure of titanium oxide. One known bulk structure and three new structures were predicted. The first-principles of density functional theory (DFT) have been used to calculate and analyze the properties associated with three new material structures. The results show that these structures have outstanding thermodynamic and kinetic stability. The elastic constants, bulk modulus, and Young’s modulus indicate that the structure materials have excellent mechanical properties. Calculation of the energy band structure using hybrid density flooding shows that the prediction structures are all broadband semiconductors and also have a high dielectric constant and high optical response in the UV region, which has great scope for development in semiconductor devices and deep exotic optoelectronics, providing a completely new research direction for the development and experimental synthesis of new structures.