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

Abstract

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

13 pages, 4 figures, 6 tables

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• Novel Electronic Structure of Nitrogen-Doped Lutetium Hydrides
• Hybrid functionals for periodic systems in the density functional tight-binding method
• The effects of strong correlations on the band structure of Ag${}_8$SnSe${}_6$ argyrodite
• Finite-temperature bulk moduli from an EOS-based Grüneisen function
• Monte Carlo simulations and critical behavior of the Rare Earth Based Alloy GdN