Hybrid Density Functional Theory study on the formation energies of donor and acceptor N impurities in β-Ga2O3

Data used in the article "Hybrid-DFT study on the formation energies of donor and acceptor N impurities in β-Ga2O3" by A. Shokri, Y. Melikhov, Y. Syryanyy, I.N. Demchenko. First-principles density functional theory (DFT) simulations were performed using Vienna Ab initio Simulation Package (VASP, v. 6.3.2) that employs the projector augmented wave method (PAW). The spin-polarized hybrid functional method (hybrid-DFT) was chosen. The Heyd-Scuseria-Ernzerhof (HSE06) hybrid functional was employed with the fraction of the Fock exchange set to α=0.35, and a screening parameter set to μ=0.20 Å-1. During the optimization of structures, energy cutoff was set to 510 eV, force tolerance on each ion was set below 0.03 eV Å–1, and tolerance of total energy was set to less than 10−4 eV per atom. For the structures with defects, a 1x4x2 supercell of 160-atom was prepared, and a 1 × 1 × 1 Г-centered Monkhorst-Pack was used.