TY  - CONF
AU  - Neukirchen, Alexander
AU  - Gerhorst, Christian-Roman
AU  - Michalicek, Gregor
AU  - Wortmann, Daniel
AU  - Bihlmayer, Gustav
AU  - Blügel, Stefan
TI  - Calculation Of Phonon Spectra With The FLAPW Method Using Density Functional Perturbation Theory
M1  - FZJ-2023-03228
PY  - 2023
AB  - 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.
T2  - DPG-Frühjahrstagung der Sektion Kondensierte Materie
CY  - 27 Mar 2023 - 31 Mar 2023, Dresden (Germany)
Y2  - 27 Mar 2023 - 31 Mar 2023
M2  - Dresden, Germany
LB  - PUB:(DE-HGF)6
DO  - DOI:10.34734/FZJ-2023-03228
UR  - https://juser.fz-juelich.de/record/1014306
ER  -