This title appears in the Scientific Report :
2023
Please use the identifier:
http://dx.doi.org/10.34734/FZJ-2023-03228 in citations.
Calculation Of Phonon Spectra With The FLAPW Method Using Density Functional Perturbation Theory
Calculation Of Phonon Spectra With The FLAPW Method Using Density Functional Perturbation Theory
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 imp...
Saved in:
Personal Name(s): | Neukirchen, Alexander (Corresponding author) |
---|---|
Gerhorst, Christian-Roman / Michalicek, Gregor / Wortmann, Daniel / Bihlmayer, Gustav / Blügel, Stefan | |
Contributing Institute: |
Quanten-Theorie der Materialien; PGI-1 Quanten-Theorie der Materialien; IAS-1 |
Imprint: |
2023
|
DOI: |
10.34734/FZJ-2023-03228 |
Conference: | DPG-Frühjahrstagung der Sektion Kondensierte Materie, Dresden (Germany), 2023-03-27 - 2023-03-31 |
Document Type: |
Conference Presentation |
Research Program: |
Topological Matter |
Link: |
OpenAccess |
Publikationsportal JuSER |
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. |