SKM 2023 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 61: Focus Session: Frontiers of Electronic-Structure Theory V (joint session O/HL)

O 61.7: Vortrag

Mittwoch, 29. März 2023, 17:00–17:15, TRE Ma

Calculation of phonon spectra with the FLAPW method using Density Functional Perturbation Theory — •Alexander Neukirchen, Christian-Roman Gerhorst, Gregor Michalicek, Daniel Wortmann, Gustav Bihlmayer, and Stefan Blügel — Peter Grünberg Institute and Institute for Advanced Simulation, Forschungszentrum Jülich and JARA, 52425 Jülich, Germany

Computing phonons applying density functional perturbation theory (DFPT) within all-electron DFT methods is a well-known challenge due to the displacement of muffin-tin spheres and sphere-centered basis functions. In this talk, we present our current results of the phonon dispersion based on our implementation of the DFPT approach in the FLEUR code [1] (www.flapw.de), an implementation of the full-potential linearized augmented plane wave (FLAPW) method. We highlight the good agreement of our preliminary results with phonon dispersions obtained with the finite displacement method for which the FLEUR code has been combined with the phonopy tool (www.phonopy.github.io/phonopy/). We discuss the numerical challenges involved in calculating meV quantites on top of large ground state energies typical for all-electron methods and how we addressed them.

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

[1] A. Neukirchen, C.-R. Gerhorst, D. A. Klüppelberg, M. Betzinger, D. Wortmann, G. Michalicek, G. Bihlmayer, S. Blügel, to be published.