Atomic and magnetic configurations, as well as atomic energies for Ni-doped dilute magnetic semiconductor (DMS) GaN. The atomic and magnetic configurations are obtained through relaxation using collinear spin-polarized DFT. The atomic energies are calculated using the spin-polarized energy density method (spin-EDM), which calculates the energy density functions based on the magnetic and atomic configurations relaxed by spin-DFT, and integrates the energy density functions over Bader volumes and charge-neutral volumes using the weight method (
doi:10.1063/1.3553716).