Calculating Phonons within the FLAPW Method using Density Functional Perturbation Theory (DFPT)

ORAL

Abstract

Computing phonons using density functional perturbation theory (DFPT) within all-electron DFT methods is a real challenge due to the displacement of muffin-tin spheres and sphere-centered basis functions. In this talk, we present our implementation of the DFPT approach within the FLAPW method, encoded in the FLEUR code (www.flapw.de). We show first results, which we compare to the phonon dispersion, calculated with the finite displacement method. We find a very good agreement and discuss what conceptual details are important to ensure the numerical accuracy required for the determination of the phonon dispersion.

*This work has been supported by the Helmholtz Postdoc Programme (VH-PD-022) and by the MaX Center of Excellence funded by the EU through the H2020-INFRAEDI-2018-1 767 (Grant No. 824143).

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Presenters

  • Christian-Roman Gerhorst

    • Peter Grünberg Institute and Institute for Advance Simulation, Forschungszentrum Jülich and JARA

Authors

  • Christian-Roman Gerhorst

    • Peter Grünberg Institute and Institute for Advance Simulation, Forschungszentrum Jülich and JARA

  • Alexander Neukirchen

    • Peter Grünberg Institute and Institute for Advance Simulation, Forschungszentrum Jülich and JARA

  • Daniel A Klüppelberg

    • Peter Grünberg Institute and Institute for Advance Simulation, Forschungszentrum Jülich and JARA

  • Markus Betzinger

    • Peter Grünberg Institute and Institute for Advance Simulation, Forschungszentrum Jülich and JARA

  • Gustav Bihlmayer

    • Peter Grünberg Institute and Institute for Advance Simulation, Forschungszentrum Jülich and JARA

  • Stefan Blügel

    • Forschungszentrum, Jülich
    • Peter Grünberg Institute and Institute for Advance Simulation, Forschungszentrum Jülich and JARA
    • Forschungszentrum Jülich
    • Forschungszentrum Jülich GmbH
    • Peter Grünberg Institut and Institute for Advanced Simulation, Forschungszentrum Jülich and JARA