Journal Article

PreJuSER-16695

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png HSE hybrid functional within the FLAPW method and its application to GdN

Schlipf, M.FZJ* ; Betzinger, M.FZJ* ; Friedrich, C.FZJ* ; Lezaic, M.FZJ* ; Blügel, S.FZJ*

2011
APS College Park, Md.

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Please use a persistent id in citations: http://hdl.handle.net/2128/10916  doi:10.1103/PhysRevB.84.125142

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. 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, which is a slowly varying function in real space, is computed efficiently 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.

Keyword(s): J

Note: We would like to thank Walter Lambrecht for fruitful discussions on GdN. We gratefully acknowledge the funding by the Young Investigators Group Programme of the Helmholtz Association ("Computational Nanoferronics Laboratory," Contract VH-NG-409) and by the Deutsche Forschungsgemeinschaft through the Priority Program 1145.

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Contributing Institute(s):

1. Quanten-Theorie der Materialien (PGI-1)
2. Quanten-Theorie der Materialien (IAS-1)
3. Jülich-Aachen Research Alliance - Fundamentals of Future Information Technology (JARA-FIT)
4. Jülich-Aachen Research Alliance - Simulation Sciences (JARA-SIM)

Research Program(s):

1. Grundlagen für zukünftige Informationstechnologien (P42)

Appears in the scientific report 2011

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