Structures and energies of GaN native point defects, divacancy, and carbon substitutional from hybrid functional calculations

Includes VASP structure files (POSCAR & CONTCAR) and select output files (OUTCAR & OSZICAR) of hybrid functional (HSE06) density-functional theory calculations for gallium nitride (GaN). Files are included for the perfect structure (96-atom supercell, no defects), native point defects (Ga/N vacancies, interstitials, and antisites), a Ga/N divacancy (VGa–VN), and a carbon substitutional atom on a N site (CN). Various charge states are included for each defect type. Information about the INCAR and KPOINT settings are detailed in the OUTCAR files. This represents part of the raw data used for formation energy calculations in A. S. Hauck, M. Jin, and B. R. Tuttle, “Nonradiative carrier capture by point defects in irradiated GaN,” Journal of Applied Physics, vol. 139, no. 24, p. 245702, Jun. 2026, doi: 10.1063/5.0325688. Data was also used for developing the ReaxFF force field in F. Reza, H. Arkoub, A. S. Hauck, A. C. T. van Duin, and M. Jin, “Electric-field effects on defect migration energetics in GaN,” Jul. 01, 2026, arXiv: arXiv:2607.01160. doi: 10.48550/arXiv.2607.01160.