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We present an implementation of the Heyd-Scuseria-Ernzerhof (HSE) hybridfunctional within the full-potential linearized augmented-plane-wave (FLAPW)method. Pivotal to the HSE functional is the screened electron-electroninteraction, which we separate into the bare Coulomb interaction and theremainder, a slowly varying function in real space. Both terms give rise toexchange potentials, which sum up to the screened nonlocal exchange potentialof HSE. We evaluate the former with the help of an auxiliary basis, defined insuch a way that the bare Coulomb matrix becomes sparse. The latter is computedin reciprocal space, exploiting its fast convergence behavior in reciprocalspace. This approach is general and can be applied to a whole class of screenedhybrid functionals. We obtain excellent agreement of band gaps and latticeconstants for prototypical semiconductors and insulators withelectronic-structure calculations using plane-wave or Gaussian basis sets. Weapply the HSE hybrid functional to examine the ground-state properties ofrocksalt GdN, which have been controversially discussed in literature. Ourresults indicate that there is a half-metal to insulator transition occurringbetween the theoretically optimized lattice constant at 0 K and theexperimental lattice constant at room temperature. Overall, we attain goodagreement with experimental data for band transitions, magnetic moments, andthe Curie temperature.

The HSE hybrid functional within the FLAPW method and its application to GdN