First-principles data for silicon diffusion in GaN

This dataset contains results of first-principles (DFT) calculations of silicon diffusion in gallium nitride (GaN), including migration barriers obtained from NEB calculations, diffusion coefficients, atomic trajectories, and temperature-dependent free energy contributions for different diffusion mechanisms and charge states.The data are provided as text files and XYZ trajectories organized in directories according to the type of calculation.Detailed information about the calculation setup, file structure, and naming conventions is provided in the readme.txt file included in the dataset.