TiO2typer

TiO2typer is a computational tool designed for the analysis of titanium dioxide (TiO2) crystal structures. It is developed to assist researchers in understanding the properties and behavior of different TiO2 polymorphs, such as anatase, rutile, and brookite. The software typically utilizes density functional theory (DFT) calculations to predict structural, electronic, and thermodynamic properties.

The primary function of TiO2typer is to automate and standardize the process of setting up and running DFT calculations for TiO2. This includes tasks like generating initial atomic structures, defining appropriate computational parameters, and post-processing the results. By providing a streamlined workflow, the tool aims to reduce the manual effort and potential for error in complex DFT simulations.

Users of TiO2typer can investigate various aspects of TiO2, including phase stability, band structures, surface energies, and defect formation. The insights gained from these analyses are crucial for applications in fields like photocatalysis, solar cells, sensors, and pigments, where TiO2 plays a significant role. The development of such specialized computational tools contributes to the advancement of materials science by enabling more efficient and accurate theoretical investigations of important materials.