Conference Presentation (Other)

FZJ-2023-03228

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Calculation Of Phonon Spectra With The FLAPW Method Using Density Functional Perturbation Theory

Neukirchen, A. (Corresponding author)FZJ* ; Gerhorst, C.-R.FZJ* ; Michalicek, G.FZJ* ; Wortmann, D.FZJ* ; Bihlmayer, G.FZJ* ; Blügel, S.FZJ*

2023

This record in other databases:

Please use a persistent id in citations: doi:10.34734/FZJ-2023-03228

Abstract: 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.

---

Contributing Institute(s):

1. Quanten-Theorie der Materialien (IAS-1)
2. Quanten-Theorie der Materialien (PGI-1)

Research Program(s):

1. 5211 - Topological Matter (POF4-521) (POF4-521)

Appears in the scientific report 2023

---

Database coverage:

---